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

C45H45N3O — CID 177110028

IUPAC2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C45H45N3O/c1-28(2)29-17-22-40(49)38(26-29)43-47-42-36(15-10-16-39(42)48(43)35-20-18-33(19-21-35)44(3,4)5)30-12-9-13-31(24-30)37-27-34(45(6,7)8)25-32-14-11-23-46-41(32)37/h9-28,49H,1-8H3
InChIKeyHRHXILKDAXFIGG-UHFFFAOYSA-N
MW643.88 g/mol
LogP12.00
Rot. Bonds5

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

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol (PubChem CID 177110028) has the molecular formula C45H45N3O and a molecular weight of 643.88 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
PubChem CID177110028
Molecular FormulaC45H45N3O
Molecular Weight643.88 g/mol
Exact Mass643.36
IUPAC Name2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C45H45N3O/c1-28(2)29-17-22-40(49)38(26-29)43-47-42-36(15-10-16-39(42)48(43)35-20-18-33(19-21-35)44(3,4)5)30-12-9-13-31(24-30)37-27-34(45(6,7)8)25-32-14-11-23-46-41(32)37/h9-28,49H,1-8H3
InChIKeyHRHXILKDAXFIGG-UHFFFAOYSA-N
XLogP12.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.88
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)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-(2,6-dimethylphenyl)phenol
CID 177110975
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-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
CID 177110662
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(trifluoromethyl)phenyl]benzimidazol-2-yl]phenol
CID 177110710
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-(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-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol
CID 177110929
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
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-[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

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-propan-2-ylphenol?
The IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol (CID 177110028) is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol is CC(C)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-propan-2-ylphenol?
The InChIKey is HRHXILKDAXFIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N3O/c1-28(2)29-17-22-40(49)38(26-29)43-47-42-36(15-10-16-39(42)48(43)35-20-18-33(19-21-35)44(3,4)5)30-12-9-13-31(24-30)37-27-34(45(6,7)8)25-32-14-11-23-46-41(32)37/h9-28,49H,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-propan-2-ylphenol?
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol has a molecular weight of 643.88 g/mol, XLogP of 12.00, 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-propan-2-ylphenol is sourced from PubChem (CID 177110028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).