2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole

C50H39N3O2 — CID 171426352

About 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole

2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole (PubChem CID 171426352) has the molecular formula C50H39N3O2 and a molecular weight of 713.88 g/mol. Its IUPAC name is 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole
• PubChem CID: 171426352
• Molecular Formula: C50H39N3O2
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.30
• IUPAC Name: 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cc3oc(-c4ccccc4)nc3c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21
• InChI: InChI=1S/C50H39N3O2/c1-30(2)38-26-36(33-18-10-6-11-19-33)27-39(31(3)4)47(38)53-42-23-15-14-22-41(42)51-49(53)40-29-44-46(52-50(55-44)34-20-12-7-13-21-34)45-37-25-24-35(28-43(37)54-48(40)45)32-16-8-5-9-17-32/h5-31H,1-4H3
• InChIKey: BYUPQPMCTODKHK-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole?

The IUPAC name of 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole (CID 171426352) is 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole.

What is the SMILES notation for 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole?

The canonical SMILES for 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cc3oc(-c4ccccc4)nc3c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.

What is the InChIKey of 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole?

The InChIKey is BYUPQPMCTODKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3O2/c1-30(2)38-26-36(33-18-10-6-11-19-33)27-39(31(3)4)47(38)53-42-23-15-14-22-41(42)51-49(53)40-29-44-46(52-50(55-44)34-20-12-7-13-21-34)45-37-25-24-35(28-43(37)54-48(40)45)32-16-8-5-9-17-32/h5-31H,1-4H3.

What are the key properties of 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole?

2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole has a molecular weight of 713.88 g/mol, XLogP of 13.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 171426352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).