2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol

C54H47N3O — CID 140831944

IUPAC2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2c(-c3ccccc3)cccc2-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H47N3O/c1-53(2,3)40-33-45(51(58)46(34-40)54(4,5)6)52-56-49-42(38-23-15-24-39(32-38)48-41-25-14-13-22-37(41)30-31-55-48)26-17-29-47(49)57(52)50-43(35-18-9-7-10-19-35)27-16-28-44(50)36-20-11-8-12-21-36/h7-34,58H,1-6H3
InChIKeyZCVBRIOWLUOUHT-UHFFFAOYSA-N
MW753.99 g/mol
LogP14.21
Rot. Bonds6

About 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol (PubChem CID 140831944) has the molecular formula C54H47N3O and a molecular weight of 753.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
PubChem CID140831944
Molecular FormulaC54H47N3O
Molecular Weight753.99 g/mol
Exact Mass753.37
IUPAC Name2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2c(-c3ccccc3)cccc2-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H47N3O/c1-53(2,3)40-33-45(51(58)46(34-40)54(4,5)6)52-56-49-42(38-23-15-24-39(32-38)48-41-25-14-13-22-37(41)30-31-55-48)26-17-29-47(49)57(52)50-43(35-18-9-7-10-19-35)27-16-28-44(50)36-20-11-8-12-21-36/h7-34,58H,1-6H3
InChIKeyZCVBRIOWLUOUHT-UHFFFAOYSA-N
XLogP14.21
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140831980
2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831896
2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-[3-(4-phenylphenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140832886
2,4-ditert-butyl-6-[4-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]-1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]phenol
CID 140832364
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(6-propan-2-ylisoquinolin-1-yl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 175405410
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-[1-(2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221
2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol
CID 140832158
2,4-ditert-butyl-6-[7-(3-tert-butyl-5-pyridin-2-ylphenyl)-3-(2,6-diphenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenol
CID 140864089
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244
2,4-ditert-butyl-6-[4-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[4-[3-methyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2-phenylnaphthalen-1-yl)-4-[4-(4-phenyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]benzimidazol-2-yl]phenol;platinum
CID 157205723

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol (CID 140831944) is 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2c(-c3ccccc3)cccc2-c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol?
The InChIKey is ZCVBRIOWLUOUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47N3O/c1-53(2,3)40-33-45(51(58)46(34-40)54(4,5)6)52-56-49-42(38-23-15-24-39(32-38)48-41-25-14-13-22-37(41)30-31-55-48)26-17-29-47(49)57(52)50-43(35-18-9-7-10-19-35)27-16-28-44(50)36-20-11-8-12-21-36/h7-34,58H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 753.99 g/mol, XLogP of 14.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 140831944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).