3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine

C34H27N3S — CID 176644320

IUPAC3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESCC(C)(C)c1ccc(-n2c(-c3cnc4c(c3)sc3ccccc34)nc3ccccc32)c(-c2ccccc2)c1
InChIInChI=1S/C34H27N3S/c1-34(2,3)24-17-18-28(26(20-24)22-11-5-4-6-12-22)37-29-15-9-8-14-27(29)36-33(37)23-19-31-32(35-21-23)25-13-7-10-16-30(25)38-31/h4-21H,1-3H3
InChIKeySEKLJFFUNOOJAW-UHFFFAOYSA-N
MW509.68 g/mol
LogP9.42
Rot. Bonds3

About 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine

3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 176644320) has the molecular formula C34H27N3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID176644320
Molecular FormulaC34H27N3S
Molecular Weight509.68 g/mol
Exact Mass509.19
IUPAC Name3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESCC(C)(C)c1ccc(-n2c(-c3cnc4c(c3)sc3ccccc34)nc3ccccc32)c(-c2ccccc2)c1
InChIInChI=1S/C34H27N3S/c1-34(2,3)24-17-18-28(26(20-24)22-11-5-4-6-12-22)37-29-15-9-8-14-27(29)36-33(37)23-19-31-32(35-21-23)25-13-7-10-16-30(25)38-31/h4-21H,1-3H3
InChIKeySEKLJFFUNOOJAW-UHFFFAOYSA-N
XLogP9.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 156657761
3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
CID 156670439
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
CID 156657496
1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 170983146
1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 170236710
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-2,5-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 156671586
4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 140903068
3,6-ditert-butyl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 102188971
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 156670369
4-[3-tert-butyl-5-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)-2-(phenoxy)benzimidazole;platinum(2+)
CID 164845210
2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole
CID 156657468

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine (CID 176644320) is 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine is CC(C)(C)c1ccc(-n2c(-c3cnc4c(c3)sc3ccccc34)nc3ccccc32)c(-c2ccccc2)c1.
What is the InChIKey of 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is SEKLJFFUNOOJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3S/c1-34(2,3)24-17-18-28(26(20-24)22-11-5-4-6-12-22)37-29-15-9-8-14-27(29)36-33(37)23-19-31-32(35-21-23)25-13-7-10-16-30(25)38-31/h4-21H,1-3H3.
What are the key properties of 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine?
3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 509.68 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 176644320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).