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

C47H49N3O — CID 177110668

IUPAC4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C47H49N3O/c1-29-24-34(46(5,6)7)28-39(43(29)51)44-49-42-37(17-12-18-40(42)50(44)36-21-19-33(20-22-36)45(2,3)4)30-14-11-15-31(25-30)38-27-35(47(8,9)10)26-32-16-13-23-48-41(32)38/h11-28,51H,1-10H3
InChIKeyMYFWVLGFPYGNIG-UHFFFAOYSA-N
MW671.93 g/mol
LogP12.48
Rot. Bonds4

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

4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol (PubChem CID 177110668) has the molecular formula C47H49N3O and a molecular weight of 671.93 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol
PubChem CID177110668
Molecular FormulaC47H49N3O
Molecular Weight671.93 g/mol
Exact Mass671.39
IUPAC Name4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C47H49N3O/c1-29-24-34(46(5,6)7)28-39(43(29)51)44-49-42-37(17-12-18-40(42)50(44)36-21-19-33(20-22-36)45(2,3)4)30-14-11-15-31(25-30)38-27-35(47(8,9)10)26-32-16-13-23-48-41(32)38/h11-28,51H,1-10H3
InChIKeyMYFWVLGFPYGNIG-UHFFFAOYSA-N
XLogP12.48
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.93
LogP ≤ 512.48
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
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110028
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol
CID 177110710
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-[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-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum
CID 177110645
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-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 177110719
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-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
CID 177110662
2-[4-[3-tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum
CID 177110819

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol?
The IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol (CID 177110668) is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol?
The canonical SMILES for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol is Cc1cc(C(C)(C)C)cc(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol?
The InChIKey is MYFWVLGFPYGNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N3O/c1-29-24-34(46(5,6)7)28-39(43(29)51)44-49-42-37(17-12-18-40(42)50(44)36-21-19-33(20-22-36)45(2,3)4)30-14-11-15-31(25-30)38-27-35(47(8,9)10)26-32-16-13-23-48-41(32)38/h11-28,51H,1-10H3.
What are the key properties of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol?
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol has a molecular weight of 671.93 g/mol, XLogP of 12.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol is sourced from PubChem (CID 177110668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).