2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol

C43H41N3O — CID 171420122

IUPAC2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)c1ccc2cc(-c3cccc(-c4cccc5c4nc(-c4ccccc4O)n5-c4c(C(C)C)cccc4C(C)C)c3)ncc2c1
InChIInChI=1S/C43H41N3O/c1-26(2)29-20-21-30-24-38(44-25-33(30)22-29)32-13-9-12-31(23-32)36-17-11-18-39-41(36)45-43(37-14-7-8-19-40(37)47)46(39)42-34(27(3)4)15-10-16-35(42)28(5)6/h7-28,47H,1-6H3
InChIKeyFBFWMGYKPLPSKT-UHFFFAOYSA-N
MW615.82 g/mol
LogP11.65
Rot. Bonds7

About 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol

2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 171420122) has the molecular formula C43H41N3O and a molecular weight of 615.82 g/mol. Its IUPAC name is 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
PubChem CID171420122
Molecular FormulaC43H41N3O
Molecular Weight615.82 g/mol
Exact Mass615.32
IUPAC Name2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)c1ccc2cc(-c3cccc(-c4cccc5c4nc(-c4ccccc4O)n5-c4c(C(C)C)cccc4C(C)C)c3)ncc2c1
InChIInChI=1S/C43H41N3O/c1-26(2)29-20-21-30-24-38(44-25-33(30)22-29)32-13-9-12-31(23-32)36-17-11-18-39-41(36)45-43(37-14-7-8-19-40(37)47)46(39)42-34(27(3)4)15-10-16-35(42)28(5)6/h7-28,47H,1-6H3
InChIKeyFBFWMGYKPLPSKT-UHFFFAOYSA-N
XLogP11.65
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 171420114
2-[1-phenyl-4-[3-phenyl-5-[5-(1-phenylethyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 164742379
2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 176831619
2,4-ditert-butyl-6-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140831966
2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140832677
2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
CID 159318889
2-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-trimethylsilylbenzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
CID 176796279
2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110848
2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153479009
2-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[3-[1-(2-phenyl-4-triphenylsilylphenyl)benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
CID 176796235
2-[6-tert-butyl-4-(3-isoquinolin-3-yl-2H-naphthalen-2-id-1-yl)-1-phenylbenzimidazol-2-yl]phenol;2-[6-tert-butyl-4-(4-isoquinolin-3-yl-3H-naphthalen-3-id-2-yl)-1-phenylbenzimidazol-2-yl]phenol;2-[1-[2,6-di(propan-2-yl)phenyl]-4-(4-isoquinolin-3-yl-3H-naphthalen-3-id-2-yl)benzimidazol-2-yl]phenol;platinum
CID 160555579
2-[4-[3-(5,6-dideuterio-4-phenyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 171424927

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol (CID 171420122) is 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)c1ccc2cc(-c3cccc(-c4cccc5c4nc(-c4ccccc4O)n5-c4c(C(C)C)cccc4C(C)C)c3)ncc2c1.
What is the InChIKey of 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is FBFWMGYKPLPSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N3O/c1-26(2)29-20-21-30-24-38(44-25-33(30)22-29)32-13-9-12-31(23-32)36-17-11-18-39-41(36)45-43(37-14-7-8-19-40(37)47)46(39)42-34(27(3)4)15-10-16-35(42)28(5)6/h7-28,47H,1-6H3.
What are the key properties of 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol?
2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 615.82 g/mol, XLogP of 11.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 171420122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).