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

C51H36N4O — CID 172507633

IUPAC1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3cccc(-c4cc(-c5cccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c5)nc(-c5ccccc5)n4)c3)ccc21
InChIInChI=1S/C51H36N4O/c1-54-46-28-27-36(31-47(46)55(2)51(54)56)35-19-13-20-37(29-35)44-32-45(53-50(52-44)34-17-7-4-8-18-34)38-21-14-22-39(30-38)49-42-25-11-9-23-40(42)48(33-15-5-3-6-16-33)41-24-10-12-26-43(41)49/h3-32H,1-2H3
InChIKeyUJNJTOXAEKCQMR-UHFFFAOYSA-N
MW720.88 g/mol
LogP11.98
Rot. Bonds6

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

1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one (PubChem CID 172507633) has the molecular formula C51H36N4O and a molecular weight of 720.88 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one
PubChem CID172507633
Molecular FormulaC51H36N4O
Molecular Weight720.88 g/mol
Exact Mass720.29
IUPAC Name1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3cccc(-c4cc(-c5cccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c5)nc(-c5ccccc5)n4)c3)ccc21
InChIInChI=1S/C51H36N4O/c1-54-46-28-27-36(31-47(46)55(2)51(54)56)35-19-13-20-37(29-35)44-32-45(53-50(52-44)34-17-7-4-8-18-34)38-21-14-22-39(30-38)49-42-25-11-9-23-40(42)48(33-15-5-3-6-16-33)41-24-10-12-26-43(41)49/h3-32H,1-2H3
InChIKeyUJNJTOXAEKCQMR-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-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]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
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-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507488
1,3-dimethyl-5-[10-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
CID 167485038
5-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507243
5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507310
5-[3-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507767
1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
CID 172507309
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507247
5-[3-[6-(3-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485284
1,3-dimethyl-5-[10-[2-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzimidazol-2-one
CID 167485029
1,3-dimethyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507275

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one (CID 172507633) is 1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3cccc(-c4cc(-c5cccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c5)nc(-c5ccccc5)n4)c3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The InChIKey is UJNJTOXAEKCQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4O/c1-54-46-28-27-36(31-47(46)55(2)51(54)56)35-19-13-20-37(29-35)44-32-45(53-50(52-44)34-17-7-4-8-18-34)38-21-14-22-39(30-38)49-42-25-11-9-23-40(42)48(33-15-5-3-6-16-33)41-24-10-12-26-43(41)49/h3-32H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one?
1,3-dimethyl-5-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]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-[3-[2-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).