2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C41H30N6O2 — CID 10794172

About 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 10794172) has the molecular formula C41H30N6O2 and a molecular weight of 638.73 g/mol. Its IUPAC name is 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 10794172
• Molecular Formula: C41H30N6O2
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.24
• IUPAC Name: 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: Cc1cc2[nH]c3c(C#N)c(-c4ccccc4)c(Cc4c(-c5ccccc5)c(C#N)c5[nH]c6cc(C)c(C)cc6n5c4=O)c(=O)n3c2cc1C
• InChI: InChI=1S/C41H30N6O2/c1-22-15-32-34(17-24(22)3)46-38(44-32)30(20-42)36(26-11-7-5-8-12-26)28(40(46)48)19-29-37(27-13-9-6-10-14-27)31(21-43)39-45-33-16-23(2)25(4)18-35(33)47(39)41(29)49/h5-18,44-45H,19H2,1-4H3
• InChIKey: DHLMBDKDWVMPDR-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 122.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 10794172) is 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc2[nH]c3c(C#N)c(-c4ccccc4)c(Cc4c(-c5ccccc5)c(C#N)c5[nH]c6cc(C)c(C)cc6n5c4=O)c(=O)n3c2cc1C.

What is the InChIKey of 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is DHLMBDKDWVMPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N6O2/c1-22-15-32-34(17-24(22)3)46-38(44-32)30(20-42)36(26-11-7-5-8-12-26)28(40(46)48)19-29-37(27-13-9-6-10-14-27)31(21-43)39-45-33-16-23(2)25(4)18-35(33)47(39)41(29)49/h5-18,44-45H,19H2,1-4H3.

What are the key properties of 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?

2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 638.73 g/mol, XLogP of 7.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 10794172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).