1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one

C51H36N4O — CID 167485029

IUPAC1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3c4ccccc4c(-c4ccccc4-c4cc(-c5ccccc5-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc21
InChIInChI=1S/C51H36N4O/c1-54-46-30-29-35(31-47(46)55(2)51(54)56)48-40-25-13-15-27-42(40)49(43-28-16-14-26-41(43)48)39-24-12-11-23-38(39)45-32-44(52-50(53-45)34-19-7-4-8-20-34)37-22-10-9-21-36(37)33-17-5-3-6-18-33/h3-32H,1-2H3
InChIKeyYSLHIVPJIXVIJL-UHFFFAOYSA-N
MW720.88 g/mol
LogP11.98
Rot. Bonds6

About 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one

1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one (PubChem CID 167485029) has the molecular formula C51H36N4O and a molecular weight of 720.88 g/mol. Its IUPAC name is 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
PubChem CID167485029
Molecular FormulaC51H36N4O
Molecular Weight720.88 g/mol
Exact Mass720.29
IUPAC Name1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3c4ccccc4c(-c4ccccc4-c4cc(-c5ccccc5-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc21
InChIInChI=1S/C51H36N4O/c1-54-46-30-29-35(31-47(46)55(2)51(54)56)48-40-25-13-15-27-42(40)49(43-28-16-14-26-41(43)48)39-24-12-11-23-38(39)45-32-44(52-50(53-45)34-19-7-4-8-20-34)37-22-10-9-21-36(37)33-17-5-3-6-18-33/h3-32H,1-2H3
InChIKeyYSLHIVPJIXVIJL-UHFFFAOYSA-N
XLogP11.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one 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

5-[4-[10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555
1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507633
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 172507658
5-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507488
5-[3-[10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507369
5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507243
5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507719
1,3-dimethyl-5-[4-[2-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507457
5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485224
1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507623
4-[4-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485247
1-methyl-3-phenyl-5-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 167485505

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one (CID 167485029) is 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3c4ccccc4c(-c4ccccc4-c4cc(-c5ccccc5-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one?
The InChIKey is YSLHIVPJIXVIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4O/c1-54-46-30-29-35(31-47(46)55(2)51(54)56)48-40-25-13-15-27-42(40)49(43-28-16-14-26-41(43)48)39-24-12-11-23-38(39)45-32-44(52-50(53-45)34-19-7-4-8-20-34)37-22-10-9-21-36(37)33-17-5-3-6-18-33/h3-32H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one?
1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one has a molecular weight of 720.88 g/mol, XLogP of 11.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one is sourced from PubChem (CID 167485029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).