2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol

C57H47N3O — CID 177109992

IUPAC2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol
SMILESCc1cccc(C)c1-c1cc(-c2cccc(-c3cc(-c4ccc5ccccc5c4)cc4c3nc(-c3ccccc3O)n4-c3ccc(C(C)(C)C)cc3)c2)c2nccc(C)c2c1
InChIInChI=1S/C57H47N3O/c1-35-27-28-58-54-48(35)32-44(53-36(2)13-11-14-37(53)3)33-49(54)41-17-12-18-42(30-41)50-31-43(40-22-21-38-15-7-8-16-39(38)29-40)34-51-55(50)59-56(47-19-9-10-20-52(47)61)60(51)46-25-23-45(24-26-46)57(4,5)6/h7-34,61H,1-6H3
InChIKeyIKETYXJGLAVSFE-UHFFFAOYSA-N
MW790.02 g/mol
LogP14.99
Rot. Bonds6

About 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol

2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol (PubChem CID 177109992) has the molecular formula C57H47N3O and a molecular weight of 790.02 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol
PubChem CID177109992
Molecular FormulaC57H47N3O
Molecular Weight790.02 g/mol
Exact Mass789.37
IUPAC Name2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol
SMILESCc1cccc(C)c1-c1cc(-c2cccc(-c3cc(-c4ccc5ccccc5c4)cc4c3nc(-c3ccccc3O)n4-c3ccc(C(C)(C)C)cc3)c2)c2nccc(C)c2c1
InChIInChI=1S/C57H47N3O/c1-35-27-28-58-54-48(35)32-44(53-36(2)13-11-14-37(53)3)33-49(54)41-17-12-18-42(30-41)50-31-43(40-22-21-38-15-7-8-16-39(38)29-40)34-51-55(50)59-56(47-19-9-10-20-52(47)61)60(51)46-25-23-45(24-26-46)57(4,5)6/h7-34,61H,1-6H3
InChIKeyIKETYXJGLAVSFE-UHFFFAOYSA-N
XLogP14.99
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.02
LogP ≤ 514.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-2-yl-4-[3-(5-pyridin-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol
CID 177110214
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
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol
CID 177109874
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol
CID 177110975
2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol
CID 177110929
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol
CID 177110437
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol
CID 177111005
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
2-[4-[3-[4-[9-[3,5-bis(4-tert-butylphenyl)phenyl]carbazol-2-yl]-2-pyridinyl]-5-tert-butylphenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
CID 177093914
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum
CID 177110974
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol
CID 177110668
2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110848

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol?
The IUPAC name of 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) is 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol is Cc1cccc(C)c1-c1cc(-c2cccc(-c3cc(-c4ccc5ccccc5c4)cc4c3nc(-c3ccccc3O)n4-c3ccc(C(C)(C)C)cc3)c2)c2nccc(C)c2c1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol?
The InChIKey is IKETYXJGLAVSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N3O/c1-35-27-28-58-54-48(35)32-44(53-36(2)13-11-14-37(53)3)33-49(54)41-17-12-18-42(30-41)50-31-43(40-22-21-38-15-7-8-16-39(38)29-40)34-51-55(50)59-56(47-19-9-10-20-52(47)61)60(51)46-25-23-45(24-26-46)57(4,5)6/h7-34,61H,1-6H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol?
2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol has a molecular weight of 790.02 g/mol, XLogP of 14.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)-4-[3-[6-(2,6-dimethylphenyl)-4-methylquinolin-8-yl]phenyl]-6-naphthalen-2-ylbenzimidazol-2-yl]phenol is sourced from PubChem (CID 177109992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).