2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole

C54H36N12 — CID 134429166

About 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole

2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole (PubChem CID 134429166) has the molecular formula C54H36N12 and a molecular weight of 852.97 g/mol. Its IUPAC name is 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole.

Molecular Properties

• Compound Name: 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole
• PubChem CID: 134429166
• Molecular Formula: C54H36N12
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.32
• IUPAC Name: 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole
• SMILES: c1ccc(-c2cc3c(cc2-c2ccccc2)N(c2ccncn2)C(=C2N(c4ccncn4)c4cc(-c5ccccc5)c(-c5ccccc5)cc4N2c2ccncn2)N3c2ccncn2)cc1
• InChI: InChI=1S/C54H36N12/c1-5-13-37(14-6-1)41-29-45-46(30-42(41)38-15-7-2-8-16-38)64(50-22-26-56-34-60-50)53(63(45)49-21-25-55-33-59-49)54-65(51-23-27-57-35-61-51)47-31-43(39-17-9-3-10-18-39)44(40-19-11-4-12-20-40)32-48(47)66(54)52-24-28-58-36-62-52/h1-36H
• InChIKey: CWILJJCPGPUILP-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 116.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole?

The IUPAC name of 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole (CID 134429166) is 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole.

What is the SMILES notation for 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole?

The canonical SMILES for 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole is c1ccc(-c2cc3c(cc2-c2ccccc2)N(c2ccncn2)C(=C2N(c4ccncn4)c4cc(-c5ccccc5)c(-c5ccccc5)cc4N2c2ccncn2)N3c2ccncn2)cc1.

What is the InChIKey of 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole?

The InChIKey is CWILJJCPGPUILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N12/c1-5-13-37(14-6-1)41-29-45-46(30-42(41)38-15-7-2-8-16-38)64(50-22-26-56-34-60-50)53(63(45)49-21-25-55-33-59-49)54-65(51-23-27-57-35-61-51)47-31-43(39-17-9-3-10-18-39)44(40-19-11-4-12-20-40)32-48(47)66(54)52-24-28-58-36-62-52/h1-36H.

What are the key properties of 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole?

2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole has a molecular weight of 852.97 g/mol, XLogP of 11.92, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazol-2-ylidene]-5,6-diphenyl-1,3-di(pyrimidin-4-yl)benzimidazole is sourced from PubChem (CID 134429166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).