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

C41H37N3O — CID 171420114

IUPAC2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
SMILESCc1ccc2cc(-c3cccc(-c4cccc5c4nc(-c4ccccc4O)n5-c4c(C(C)C)cccc4C(C)C)c3)ncc2c1
InChIInChI=1S/C41H37N3O/c1-25(2)32-14-9-15-33(26(3)4)40(32)44-37-17-10-16-34(39(37)43-41(44)35-13-6-7-18-38(35)45)29-11-8-12-30(22-29)36-23-28-20-19-27(5)21-31(28)24-42-36/h6-26,45H,1-5H3
InChIKeyNQGPNSBSGRXQCG-UHFFFAOYSA-N
MW587.77 g/mol
LogP10.84
Rot. Bonds6

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

2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 171420114) has the molecular formula C41H37N3O and a molecular weight of 587.77 g/mol. Its IUPAC name is 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
PubChem CID171420114
Molecular FormulaC41H37N3O
Molecular Weight587.77 g/mol
Exact Mass587.29
IUPAC Name2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
SMILESCc1ccc2cc(-c3cccc(-c4cccc5c4nc(-c4ccccc4O)n5-c4c(C(C)C)cccc4C(C)C)c3)ncc2c1
InChIInChI=1S/C41H37N3O/c1-25(2)32-14-9-15-33(26(3)4)40(32)44-37-17-10-16-34(39(37)43-41(44)35-13-6-7-18-38(35)45)29-11-8-12-30(22-29)36-23-28-20-19-27(5)21-31(28)24-42-36/h6-26,45H,1-5H3
InChIKeyNQGPNSBSGRXQCG-UHFFFAOYSA-N
XLogP10.84
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 510.84
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-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 171420122
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-phenyl-4-[3-phenyl-5-[5-(1-phenylethyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 164742379
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-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)phenyl]-1-phenylbenzimidazol-2-yl]phenol
CID 177094142
2-[4-[3-carbazol-9-yl-5-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]-1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol
CID 140831990
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
4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 140832564

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol (CID 171420114) is 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-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-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol is Cc1ccc2cc(-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-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is NQGPNSBSGRXQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O/c1-25(2)32-14-9-15-33(26(3)4)40(32)44-37-17-10-16-34(39(37)43-41(44)35-13-6-7-18-38(35)45)29-11-8-12-30(22-29)36-23-28-20-19-27(5)21-31(28)24-42-36/h6-26,45H,1-5H3.
What are the key properties of 2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol?
2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 587.77 g/mol, XLogP of 10.84, 6 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-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 171420114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).