2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole

C50H34N4 — CID 164781143

About 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole

2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole (PubChem CID 164781143) has the molecular formula C50H34N4 and a molecular weight of 695.88 g/mol. Its IUPAC name is 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 164781143
• Molecular Formula: C50H34N4
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.31
• IUPAC Name: 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)cc(-c3cccc(-c4c(-c5ccccc5)nc5ccccn45)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C50H34N4/c1-4-16-35(17-5-1)41-32-42(37-20-14-22-39(30-37)49-48(36-18-6-2-7-19-36)52-47-28-12-13-29-53(47)49)34-43(33-41)38-21-15-23-40(31-38)50-51-45-26-10-11-27-46(45)54(50)44-24-8-3-9-25-44/h1-34H/i1D,4D,5D,16D,17D
• InChIKey: PXIAWLOICJHTFN-FBTAHHKZSA-N
• XLogP: 12.68
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole (CID 164781143) is 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)cc(-c3cccc(-c4c(-c5ccccc5)nc5ccccn45)c3)c2)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole?

The InChIKey is PXIAWLOICJHTFN-FBTAHHKZSA-N. The full InChI is InChI=1S/C50H34N4/c1-4-16-35(17-5-1)41-32-42(37-20-14-22-39(30-37)49-48(36-18-6-2-7-19-36)52-47-28-12-13-29-53(47)49)34-43(33-41)38-21-15-23-40(31-38)50-51-45-26-10-11-27-46(45)54(50)44-24-8-3-9-25-44/h1-34H/i1D,4D,5D,16D,17D.

What are the key properties of 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole?

2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole has a molecular weight of 695.88 g/mol, XLogP of 12.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 164781143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).