8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine

C35H29N3S — CID 156670264

IUPAC8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cccc3C(C)(C)C)cccc12
InChIInChI=1S/C35H29N3S/c1-22-20-21-26-25-15-10-16-27(32(25)39-34(26)36-22)33-37-29-18-8-9-19-30(29)38(33)31-24(23-12-6-5-7-13-23)14-11-17-28(31)35(2,3)4/h5-21H,1-4H3
InChIKeyPIDZTBMZTARTFP-UHFFFAOYSA-N
MW523.71 g/mol
LogP9.73
Rot. Bonds3

About 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine

8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 156670264) has the molecular formula C35H29N3S and a molecular weight of 523.71 g/mol. Its IUPAC name is 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID156670264
Molecular FormulaC35H29N3S
Molecular Weight523.71 g/mol
Exact Mass523.21
IUPAC Name8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cccc3C(C)(C)C)cccc12
InChIInChI=1S/C35H29N3S/c1-22-20-21-26-25-15-10-16-27(32(25)39-34(26)36-22)33-37-29-18-8-9-19-30(29)38(33)31-24(23-12-6-5-7-13-23)14-11-17-28(31)35(2,3)4/h5-21H,1-4H3
InChIKeyPIDZTBMZTARTFP-UHFFFAOYSA-N
XLogP9.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785
8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756373
8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 156669015
8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756470
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 156657761
8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine
CID 156668502
1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
CID 156658284
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
CID 156657496
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031
1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 167355553

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine (CID 156670264) is 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine is Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cccc3C(C)(C)C)cccc12.
What is the InChIKey of 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is PIDZTBMZTARTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3S/c1-22-20-21-26-25-15-10-16-27(32(25)39-34(26)36-22)33-37-29-18-8-9-19-30(29)38(33)31-24(23-12-6-5-7-13-23)14-11-17-28(31)35(2,3)4/h5-21H,1-4H3.
What are the key properties of 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine?
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 523.71 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 156670264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).