6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole

C34H35NS — CID 158153460

IUPAC6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole
SMILESCc1ccccc1-c1nc2c(-c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc(C(C)(C)C)cc2s1
InChIInChI=1S/C34H35NS/c1-22-10-8-9-11-28(22)32-35-31-29(20-27(34(5,6)7)21-30(31)36-32)25-14-12-23(13-15-25)24-16-18-26(19-17-24)33(2,3)4/h8-21H,1-7H3
InChIKeyZUBZITNPBTWUQE-UHFFFAOYSA-N
MW489.73 g/mol
LogP10.20
Rot. Bonds3

About 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole

6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole (PubChem CID 158153460) has the molecular formula C34H35NS and a molecular weight of 489.73 g/mol. Its IUPAC name is 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole
PubChem CID158153460
Molecular FormulaC34H35NS
Molecular Weight489.73 g/mol
Exact Mass489.25
IUPAC Name6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole
SMILESCc1ccccc1-c1nc2c(-c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc(C(C)(C)C)cc2s1
InChIInChI=1S/C34H35NS/c1-22-10-8-9-11-28(22)32-35-31-29(20-27(34(5,6)7)21-30(31)36-32)25-14-12-23(13-15-25)24-16-18-26(19-17-24)33(2,3)4/h8-21H,1-7H3
InChIKeyZUBZITNPBTWUQE-UHFFFAOYSA-N
XLogP10.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol
CID 177110945
2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline
CID 138712488
4-[4-[6-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-1,3-benzothiazol-4-yl]phenyl]benzonitrile;3,5-ditert-butyl-2-hydroxybenzaldehyde
CID 161235720
2-(4-tert-butylphenyl)-5-[4-(2-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 142929751
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
CID 153310015
2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)aniline;2-[[2-(6-tert-butyl-4-phenyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-(3,5-dimethylphenyl)phenol;5-(3,5-dimethylphenyl)-2-hydroxybenzaldehyde
CID 161157093
5-chloro-2-(2-methylphenyl)-1,3-benzothiazole
CID 135074846
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
2,5-bis(2-methylphenyl)-1,3,4-thiadiazole
CID 139674338
2-[6-tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]naphthalen-1-amine;2-[6-tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol;6-tert-butyl-4-(4-tert-butylphenyl)-2-(1-methylnaphthalen-2-yl)-1,3-benzothiazole;2,4-ditert-butyl-6-[[2-[6-tert-butyl-4-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]naphthalen-1-yl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzoic acid
CID 159247830
2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline
CID 138712126
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole?
The IUPAC name of 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole (CID 158153460) is 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole?
The canonical SMILES for 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole is Cc1ccccc1-c1nc2c(-c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc(C(C)(C)C)cc2s1.
What is the InChIKey of 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole?
The InChIKey is ZUBZITNPBTWUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NS/c1-22-10-8-9-11-28(22)32-35-31-29(20-27(34(5,6)7)21-30(31)36-32)25-14-12-23(13-15-25)24-16-18-26(19-17-24)33(2,3)4/h8-21H,1-7H3.
What are the key properties of 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole?
6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole has a molecular weight of 489.73 g/mol, XLogP of 10.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-(2-methylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 158153460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).