2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol

C50H47N3O — CID 177110975

IUPAC2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol
SMILESCc1cccc(C)c1-c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C50H47N3O/c1-31-13-9-14-32(2)45(31)35-20-25-44(54)42(29-35)48-52-47-40(18-11-19-43(47)53(48)39-23-21-37(22-24-39)49(3,4)5)33-15-10-16-34(27-33)41-30-38(50(6,7)8)28-36-17-12-26-51-46(36)41/h9-30,54H,1-8H3
InChIKeyYMKGNARDGIFJDF-UHFFFAOYSA-N
MW705.95 g/mol
LogP13.16
Rot. Bonds5

About 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol (PubChem CID 177110975) has the molecular formula C50H47N3O and a molecular weight of 705.95 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol
PubChem CID177110975
Molecular FormulaC50H47N3O
Molecular Weight705.95 g/mol
Exact Mass705.37
IUPAC Name2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol
SMILESCc1cccc(C)c1-c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C50H47N3O/c1-31-13-9-14-32(2)45(31)35-20-25-44(54)42(29-35)48-52-47-40(18-11-19-43(47)53(48)39-23-21-37(22-24-39)49(3,4)5)33-15-10-16-34(27-33)41-30-38(50(6,7)8)28-36-17-12-26-51-46(36)41/h9-30,54H,1-8H3
InChIKeyYMKGNARDGIFJDF-UHFFFAOYSA-N
XLogP13.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 513.16
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-phenylphenol
CID 177111005
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)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-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110028
2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110848
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol
CID 177110710
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
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-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum
CID 177110645
2-[1,6-bis(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylbenzene-2-id-1-yl]benzimidazol-2-yl]-4-tert-butylphenol;platinum
CID 177110486

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol?
The IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol (CID 177110975) is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol is Cc1cccc(C)c1-c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol?
The InChIKey is YMKGNARDGIFJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N3O/c1-31-13-9-14-32(2)45(31)35-20-25-44(54)42(29-35)48-52-47-40(18-11-19-43(47)53(48)39-23-21-37(22-24-39)49(3,4)5)33-15-10-16-34(27-33)41-30-38(50(6,7)8)28-36-17-12-26-51-46(36)41/h9-30,54H,1-8H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol?
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol has a molecular weight of 705.95 g/mol, XLogP of 13.16, 5 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-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol is sourced from PubChem (CID 177110975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).