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

C50H34N4 — CID 164781173

IUPAC2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc(-c3cccc(-c4nc5ccccn5c4-c4ccccc4)c3)c2)c([2H])c1[2H]
InChIInChI=1S/C50H34N4/c1-4-15-35(16-5-1)41-32-42(36-26-28-38(29-27-36)50-51-45-23-10-11-24-46(45)54(50)44-21-8-3-9-22-44)34-43(33-41)39-19-14-20-40(31-39)48-49(37-17-6-2-7-18-37)53-30-13-12-25-47(53)52-48/h1-34H/i1D,4D,5D,15D,16D
InChIKeyIFTKFSSITNZRIV-KTZHZIRUSA-N
MW695.88 g/mol
LogP12.68
Rot. Bonds7

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

2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine (PubChem CID 164781173) 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-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
PubChem CID164781173
Molecular FormulaC50H34N4
Molecular Weight695.88 g/mol
Exact Mass695.31
IUPAC Name2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc(-c3cccc(-c4nc5ccccn5c4-c4ccccc4)c3)c2)c([2H])c1[2H]
InChIInChI=1S/C50H34N4/c1-4-15-35(16-5-1)41-32-42(36-26-28-38(29-27-36)50-51-45-23-10-11-24-46(45)54(50)44-21-8-3-9-22-44)34-43(33-41)39-19-14-20-40(31-39)48-49(37-17-6-2-7-18-37)53-30-13-12-25-47(53)52-48/h1-34H/i1D,4D,5D,15D,16D
InChIKeyIFTKFSSITNZRIV-KTZHZIRUSA-N
XLogP12.68
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[3-[3-naphthalen-1-yl-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole;2-[4-[3-naphthalen-1-yl-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole;2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[3-[3-phenyl-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]benzimidazole
CID 164958744
1,2-diphenyl-6-[3-phenyl-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]benzimidazole;1-[3-[3-naphthalen-1-yl-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-2-phenylbenzimidazole;1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-2-phenylbenzimidazole;2-phenyl-1-[3-[3-phenyl-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]benzimidazole
CID 165032735
1-phenyl-2-[4-[3-phenyl-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]benzimidazole
CID 155306860
2-phenyl-1-[3-[3-phenyl-5-[4-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]benzimidazole
CID 164781227
2-phenyl-1-[4-[3-phenyl-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]phenyl]benzimidazole
CID 155306933
1-phenyl-2-[3-[3-phenyl-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]benzimidazole
CID 164781287
1,2-diphenyl-6-[3-phenyl-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]benzimidazole
CID 155307576
9-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393336
2-[3-naphthalen-1-yl-5-[3-(2-phenylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 155306971
2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070976
2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169071913

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine?
The IUPAC name of 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine (CID 164781173) is 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine?
The canonical SMILES for 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc(-c3cccc(-c4nc5ccccn5c4-c4ccccc4)c3)c2)c([2H])c1[2H].
What is the InChIKey of 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine?
The InChIKey is IFTKFSSITNZRIV-KTZHZIRUSA-N. The full InChI is InChI=1S/C50H34N4/c1-4-15-35(16-5-1)41-32-42(36-26-28-38(29-27-36)50-51-45-23-10-11-24-46(45)54(50)44-21-8-3-9-22-44)34-43(33-41)39-19-14-20-40(31-39)48-49(37-17-6-2-7-18-37)53-30-13-12-25-47(53)52-48/h1-34H/i1D,4D,5D,15D,16D.
What are the key properties of 2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine?
2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine 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-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine is sourced from PubChem (CID 164781173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).