9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

C52H42N4O — CID 164749763

About 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 164749763) has the molecular formula C52H42N4O and a molecular weight of 743.97 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 164749763
• Molecular Formula: C52H42N4O
• Molecular Weight: 743.97 g/mol
• Exact Mass: 743.37
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: [2H]c1cc(-c2ccccc2)c(N2CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C52H42N4O/c1-52(2,3)38-30-31-53-50(32-38)56-46-25-11-10-22-44(46)45-29-28-41(34-49(45)56)57-40-21-14-20-39(33-40)54-35-55(48-27-13-12-26-47(48)54)51-42(36-16-6-4-7-17-36)23-15-24-43(51)37-18-8-5-9-19-37/h4-34H,35H2,1-3H3/i10D,11D,15D,22D,25D
• InChIKey: CWGNRJWKMGTBFJ-SEMLDBNZSA-N
• XLogP: 13.85
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.97
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 164749763) is 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]c1cc(-c2ccccc2)c(N2CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c(-c2ccccc2)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The InChIKey is CWGNRJWKMGTBFJ-SEMLDBNZSA-N. The full InChI is InChI=1S/C52H42N4O/c1-52(2,3)38-30-31-53-50(32-38)56-46-25-11-10-22-44(46)45-29-28-41(34-49(45)56)57-40-21-14-20-39(33-40)54-35-55(48-27-13-12-26-47(48)54)51-42(36-16-6-4-7-17-36)23-15-24-43(51)37-18-8-5-9-19-37/h4-34H,35H2,1-3H3/i10D,11D,15D,22D,25D.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 743.97 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 164749763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).