2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol

C48H36N6O — CID 139146415

IUPAC2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol
SMILESOc1c(-c2nc3ccccc3n2Cc2ccccc2)cc(-c2nc3ccccc3n2Cc2ccccc2)cc1-c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C48H36N6O/c55-45-37(47-50-40-23-11-14-26-43(40)53(47)31-34-18-6-2-7-19-34)28-36(46-49-39-22-10-13-25-42(39)52(46)30-33-16-4-1-5-17-33)29-38(45)48-51-41-24-12-15-27-44(41)54(48)32-35-20-8-3-9-21-35/h1-29,55H,30-32H2
InChIKeyPSFJUTXFSGYDDY-UHFFFAOYSA-N
MW712.86 g/mol
LogP10.59
Rot. Bonds9

About 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol

2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol (PubChem CID 139146415) has the molecular formula C48H36N6O and a molecular weight of 712.86 g/mol. Its IUPAC name is 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol.

Molecular Properties

Compound Name2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol
PubChem CID139146415
Molecular FormulaC48H36N6O
Molecular Weight712.86 g/mol
Exact Mass712.30
IUPAC Name2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol
SMILESOc1c(-c2nc3ccccc3n2Cc2ccccc2)cc(-c2nc3ccccc3n2Cc2ccccc2)cc1-c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C48H36N6O/c55-45-37(47-50-40-23-11-14-26-43(40)53(47)31-34-18-6-2-7-19-34)28-36(46-49-39-22-10-13-25-42(39)52(46)30-33-16-4-1-5-17-33)29-38(45)48-51-41-24-12-15-27-44(41)54(48)32-35-20-8-3-9-21-35/h1-29,55H,30-32H2
InChIKeyPSFJUTXFSGYDDY-UHFFFAOYSA-N
XLogP10.59
TPSA73.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
3-[[2-(3-hydroxyphenyl)benzimidazol-1-yl]methyl]phenol
CID 888730
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
CID 17000494
3-[[2-(3-methylphenyl)benzimidazol-1-yl]methyl]phenol
CID 15388681
4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39148129
N-[3-(1-benzylbenzimidazol-2-yl)phenyl]-1-phenylmethanesulfonamide
CID 90040381
1-benzyl-5-methyl-2-(4-methylphenyl)benzimidazole
CID 12620886
N-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2-phenylethanesulfonamide
CID 90040778
3-benzyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-ol;hydrochloride
CID 19353933
2-(3-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 4624826
(E)-1,2-bis(1-benzylbenzimidazol-2-yl)ethene-1,2-diol
CID 3113691

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol?
The IUPAC name of 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol (CID 139146415) is 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol.
What is the SMILES notation for 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol?
The canonical SMILES for 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol is Oc1c(-c2nc3ccccc3n2Cc2ccccc2)cc(-c2nc3ccccc3n2Cc2ccccc2)cc1-c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol?
The InChIKey is PSFJUTXFSGYDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N6O/c55-45-37(47-50-40-23-11-14-26-43(40)53(47)31-34-18-6-2-7-19-34)28-36(46-49-39-22-10-13-25-42(39)52(46)30-33-16-4-1-5-17-33)29-38(45)48-51-41-24-12-15-27-44(41)54(48)32-35-20-8-3-9-21-35/h1-29,55H,30-32H2.
What are the key properties of 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol?
2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol has a molecular weight of 712.86 g/mol, XLogP of 10.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(1-benzylbenzimidazol-2-yl)phenol is sourced from PubChem (CID 139146415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).