2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene

Details

• Internal ID: a6deed2c-405c-4929-a788-8a04adc0832b
• Taxonomy: Organoheterocyclic compounds > Benzoxazoles
• IUPAC Name: 5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
• SMILES (Canonical): CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C
• SMILES (Isomeric): CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C
• InChI: InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3
• InChI Key: AIXZBGVLNVRQSS-UHFFFAOYSA-N
• Popularity: 74 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆N₂O₂S
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.17149925 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.96
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene
• BBOT
• FLUORESCENT BRIGHTENER 184
• 2,5-Bis(5-(tert-butyl)benzo[d]oxazol-2-yl)thiophene
• Uvitex OB
• Uvitex 2B
• 12224-40-7
• BBOT 150
• Benzoxazole, 2,2'-(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)-
• 52232-33-4
• 2,5-Bis(5-tert-butylbenzoxazol-2-yl)thiophene
• NSC 158163
• Benzoxazole, 2,2'-(2,5-thiophenediyl)bis(5-tert-butyl-
• 2,5-Di(5-tert-butylbenzoxazol-2-yl)thiophene
• MFCD00005774
• 2,5-bis-(5-tert-Butyl-2-benzoxazolyl)thiophene
• Bis(tert-butyl benzoxazolyl) thiophene
• BBOT;OB-FBA 184
• 2,5-Thiophenediylbis(5-tert-butyl-1,3-benzoxazole)
• 2,2'-(2,5-Thiophenediyl)bis(5-tert-butylbenzoxazole)
• 5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
• W7UR9129GP
• 2,5-Bis(5'-tert-butyl-2-benzoxazolyl)thiophene
• 2,5-bis(5-tert-butylbenzo[d]oxazol-2-yl)thiophene
• 2,5-Bis-(5-tert-butyl-2-benzoxazol-2-yl)thiophene
• NSC-158163
• Benzoxazole, 2,2'-(2,5-thiophenediyl)bis(5-(1,1-dimethylethyl)-
• 2,5-Bis(5-tert-butyl-benzoxazol-2-yl)thiophene
• 2,2'-(2,5-Thiophenediyl)bis[5-tert-butylbenzoxazole]
• 2,5-Bis(5-(tert-butyl)benzo-[d]oxazol-2-yl)thiophene
• 2,5-Bis[5-(tert-butyl)-1,3-benzoxazol-2-yl]thiophene
• C26H26N2O2S
• EINECS 230-426-4
• Fluorescent Brightener 362
• UNII-W7UR9129GP
• BRIGHTENER OB
• TINOPAL OB
• C.I. Fluorescent Brightening Agent 184
• UVITEX 3BSA
• KEYFLUOR WHITE PL
• BBOT [MI]
• EC 230-426-4
• CBDivE_008000
• BIDD:GT0727
• SCHEMBL264177
• DTXSID1048205
• 2,2'-thiene-2,5-diylbis(5-tert-butyl-1,3-benzoxazole)
• C.I. Fluorescent Brightener 362
• AMY23194
• BCP25296
• bis(t-butyl benzoxazolyl) thiophene
• Optical Brightener OB (FBA 184)
• AC7899
• NSC158163
• AKOS005221640
• 4,4'-Bis(2-di(2-hydroxyethyl)amino-4-(3-sulphophenylamino)-1,3,5-triazine-6-ylamino)stilbene-2,2'-disulphonic acid
• AC-10399
• AS-14172
• BP-30128
• SY048602
• CI 515245
• 2,5-Bis(5-t-butylbenzoxazol-2-yl)thiophene
• B1554
• B4221
• CS-0010140
• CS-0168851
• FT-0610265
• 2,5-bis(5-t-butyl-benzoxazol-2-yl)thiophene
• 2,5-bis(5-tertbutyl-2-benzoxazolyl)thiophene
• 2,5-Bis-2(5-tert-butylbenzoxazolyl)thiophene
• C.I. 515245
• 2,5-Bis(5-tert-butylbenzoxazoyl)-2-thiophene
• 2,5-Thiophenediyl)bis[5-tert-butylbenzoxazole]
• 2,5-Bis(5-tert-butylbenzooxazol-2-yl)thiophene
• A934173
• BIS(T-BUTYL BENZOXAZOLYL) THIOPHENE [INCI]
• C.I. FLUORESCENT BRIGHTENER 184BENZOXAZOLE
• W-104527
• Benzoxazole,2'-(2,5-thiophenediyl)bis[5-tert-butyl-
• Q26840908
• 2,5-Bis(5-tert-butyl-benzoxazol-2-yl)thiophene (BBOT)
• 2,2'-(2,5-Thienediyl)bis(5-tert-butyl-1,3-benzoxazole)
• Benzoxazole,2'-(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)-
• 2,2'-(2,5-Thiophenediyl)bis[5-(1,1-dimethylethyl)benzoxazole]
• 2,2'-(2,5-THIOPHENEDIYL)BIS(5-(1,1-DIMETHYLETHYL))BENZOXAZOLE
• 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene (purified by sublimation)
• 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene(purifiedbysublimation)
• BENZOXAZOLE, 2,2'-(2,5-THIOPHENEDIYL)BIS(5-(1,1-DIMETHYLETHYL))-
• 2,5-Bis(5-tert-butyl-benzoxazol-2-yl)thiophene, suitable for scintillation, 99%
• 5-tert-Butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-thienyl]-1,3-benzoxazole #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.7217	72.17%
Blood Brain Barrier	+	0.7379	73.79%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.5865	58.65%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9779	97.79%
P-glycoprotein inhibitior	+	0.7469	74.69%
P-glycoprotein substrate	-	0.8679	86.79%
CYP3A4 substrate	-	0.6019	60.19%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.7767	77.67%
CYP3A4 inhibition	-	0.6765	67.65%
CYP2C9 inhibition	-	0.5200	52.00%
CYP2C19 inhibition	+	0.6928	69.28%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	+	0.5901	59.01%
CYP2C8 inhibition	+	0.6214	62.14%
CYP inhibitory promiscuity	+	0.9287	92.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5187	51.87%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.5931	59.31%
Skin irritation	-	0.7144	71.44%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8465	84.65%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.7950	79.50%
skin sensitisation	-	0.8083	80.83%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5980	59.80%
Acute Oral Toxicity (c)	IV	0.6234	62.34%
Estrogen receptor binding	+	0.7872	78.72%
Androgen receptor binding	+	0.7869	78.69%
Thyroid receptor binding	+	0.7676	76.76%
Glucocorticoid receptor binding	+	0.7855	78.55%
Aromatase binding	+	0.8055	80.55%
PPAR gamma	+	0.7471	74.71%
Honey bee toxicity	-	0.9491	94.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.6472	64.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	98.90%	92.51%
CHEMBL2487	P05067	Beta amyloid A4 protein	94.06%	96.74%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	93.30%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.83%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.26%	94.73%
CHEMBL1980	Q14524	Sodium channel protein type V alpha subunit	89.78%	92.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.58%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.49%	91.49%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	88.70%	95.39%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.12%	87.67%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	86.94%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.16%	91.11%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	83.16%	93.00%
CHEMBL3706	P78536	ADAM17	82.29%	90.71%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.17%	96.39%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.43%	81.11%

Plants that contains it

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Cross-Links

• PubChem: 292429
• LOTUS: LTS0269247
• wikiData: Q26840908