2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole

C50H40N4O — CID 168844888

About 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole

2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole (PubChem CID 168844888) has the molecular formula C50H40N4O and a molecular weight of 712.90 g/mol. Its IUPAC name is 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole.

Molecular Properties

• Compound Name: 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole
• PubChem CID: 168844888
• Molecular Formula: C50H40N4O
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.32
• IUPAC Name: 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4nc(-c5ccccc5)n(-c5ccccc5)c4cc23)nc2ccccc21
• InChI: InChI=1S/C50H40N4O/c1-31(2)39-27-35(33-17-8-5-9-18-33)28-40(32(3)4)47(39)54-44-26-15-14-25-42(44)51-50(54)38-24-16-23-37-41-29-45-43(30-46(41)55-48(37)38)52-49(34-19-10-6-11-20-34)53(45)36-21-12-7-13-22-36/h5-32H,1-4H3
• InChIKey: LKYMSIBQYHMJIH-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole?

The IUPAC name of 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole (CID 168844888) is 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole.

What is the SMILES notation for 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole?

The canonical SMILES for 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4nc(-c5ccccc5)n(-c5ccccc5)c4cc23)nc2ccccc21.

What is the InChIKey of 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole?

The InChIKey is LKYMSIBQYHMJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N4O/c1-31(2)39-27-35(33-17-8-5-9-18-33)28-40(32(3)4)47(39)54-44-26-15-14-25-42(44)51-50(54)38-24-16-23-37-41-29-45-43(30-46(41)55-48(37)38)52-49(34-19-10-6-11-20-34)53(45)36-21-12-7-13-22-36/h5-32H,1-4H3.

What are the key properties of 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole?

2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole has a molecular weight of 712.90 g/mol, XLogP of 13.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole is sourced from PubChem (CID 168844888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).