2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol

C44H43N3O — CID 177110929

IUPAC2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6c(C)ccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C44H43N3O/c1-27-15-20-39(48)37(23-27)42-46-41-34(13-10-14-38(41)47(42)33-18-16-31(17-19-33)43(3,4)5)29-11-9-12-30(24-29)36-26-32(44(6,7)8)25-35-28(2)21-22-45-40(35)36/h9-26,48H,1-8H3
InChIKeyIRHMTOXHADZXBQ-UHFFFAOYSA-N
MW629.85 g/mol
LogP11.49
Rot. Bonds4

About 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol

2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol (PubChem CID 177110929) has the molecular formula C44H43N3O and a molecular weight of 629.85 g/mol. Its IUPAC name is 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol
PubChem CID177110929
Molecular FormulaC44H43N3O
Molecular Weight629.85 g/mol
Exact Mass629.34
IUPAC Name2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6c(C)ccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C44H43N3O/c1-27-15-20-39(48)37(23-27)42-46-41-34(13-10-14-38(41)47(42)33-18-16-31(17-19-33)43(3,4)5)29-11-9-12-30(24-29)36-26-32(44(6,7)8)25-35-28(2)21-22-45-40(35)36/h9-26,48H,1-8H3
InChIKeyIRHMTOXHADZXBQ-UHFFFAOYSA-N
XLogP11.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol
CID 177110975
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol
CID 177111005
4-tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-1-phenylbenzimidazol-2-yl]phenol;platinum
CID 177109975
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butyl-4-propan-2-ylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-methylphenol;platinum
CID 177110175
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110028
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol
CID 177110668
4-tert-butyl-2-[6-tert-butyl-1-(4-tert-butylphenyl)-4-[3-(7-tert-butylquinoxalin-5-yl)phenyl]benzimidazol-2-yl]phenol
CID 177111024
4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol
CID 177110365
2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 177094142
2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol
CID 177109992
2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110848
4-tert-butyl-2-[4-[3-(6-tert-butyl-4-phenylquinolin-8-yl)benzene-2-id-1-yl]-1-phenylbenzimidazol-2-yl]phenol;platinum
CID 177110552

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol?
The IUPAC name of 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol (CID 177110929) is 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol.
What is the SMILES notation for 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol?
The canonical SMILES for 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol is Cc1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6c(C)ccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol?
The InChIKey is IRHMTOXHADZXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O/c1-27-15-20-39(48)37(23-27)42-46-41-34(13-10-14-38(41)47(42)33-18-16-31(17-19-33)43(3,4)5)29-11-9-12-30(24-29)36-26-32(44(6,7)8)25-35-28(2)21-22-45-40(35)36/h9-26,48H,1-8H3.
What are the key properties of 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol?
2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol has a molecular weight of 629.85 g/mol, XLogP of 11.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol is sourced from PubChem (CID 177110929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).