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

C54H47N3O — CID 140831896

IUPAC2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2ccc(-c3ccccc3)cc2-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H47N3O/c1-53(2,3)41-33-45(51(58)46(34-41)54(4,5)6)52-56-50-43(39-22-15-23-40(31-39)49-42-24-14-13-21-37(42)29-30-55-49)25-16-26-48(50)57(52)47-28-27-38(35-17-9-7-10-18-35)32-44(47)36-19-11-8-12-20-36/h7-34,58H,1-6H3
InChIKeyOWSBOKRPOSHOAO-UHFFFAOYSA-N
MW753.99 g/mol
LogP14.21
Rot. Bonds6

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

2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol (PubChem CID 140831896) has the molecular formula C54H47N3O and a molecular weight of 753.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
PubChem CID140831896
Molecular FormulaC54H47N3O
Molecular Weight753.99 g/mol
Exact Mass753.37
IUPAC Name2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2ccc(-c3ccccc3)cc2-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H47N3O/c1-53(2,3)41-33-45(51(58)46(34-41)54(4,5)6)52-56-50-43(39-22-15-23-40(31-39)49-42-24-14-13-21-37(42)29-30-55-49)25-16-26-48(50)57(52)47-28-27-38(35-17-9-7-10-18-35)32-44(47)36-19-11-8-12-20-36/h7-34,58H,1-6H3
InChIKeyOWSBOKRPOSHOAO-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-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831944
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-[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-(2-trimethylsilylpropan-2-yl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 168730847
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-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(3-methylpentan-3-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164713104
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164518281
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-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153477910
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153477494
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 177093891

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol (CID 140831896) is 2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5nccc6ccccc56)c4)cccc3n2-c2ccc(-c3ccccc3)cc2-c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol?
The InChIKey is OWSBOKRPOSHOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47N3O/c1-53(2,3)41-33-45(51(58)46(34-41)54(4,5)6)52-56-50-43(39-22-15-23-40(31-39)49-42-24-14-13-21-37(42)29-30-55-49)25-16-26-48(50)57(52)47-28-27-38(35-17-9-7-10-18-35)32-44(47)36-19-11-8-12-20-36/h7-34,58H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[1-(2,4-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-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 140831896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).