2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole

C56H50N4 — CID 167399455

About 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole

2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole (PubChem CID 167399455) has the molecular formula C56H50N4 and a molecular weight of 782.06 g/mol. Its IUPAC name is 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole
• PubChem CID: 167399455
• Molecular Formula: C56H50N4
• Molecular Weight: 782.06 g/mol
• Exact Mass: 781.42
• IUPAC Name: 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole
• SMILES: [2H]C([2H])([2H])N1CN(c2cccc(C(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(-c6c(C(C)C)cccc6C(C)C)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C56H50N4/c1-38(2)46-25-17-26-47(39(3)4)55(46)40-32-33-57-54(34-40)60-50-27-13-12-24-48(50)49-31-30-44(36-53(49)60)56(41-18-8-6-9-19-41,42-20-10-7-11-21-42)43-22-16-23-45(35-43)59-37-58(5)51-28-14-15-29-52(51)59/h6-36,38-39H,37H2,1-5H3/i5D3
• InChIKey: KRIITFSNSCVYRD-VPYROQPTSA-N
• XLogP: 14.02
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.06
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

The IUPAC name of 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole (CID 167399455) is 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

The canonical SMILES for 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole is [2H]C([2H])([2H])N1CN(c2cccc(C(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(-c6c(C(C)C)cccc6C(C)C)ccn5)c4c3)c2)c2ccccc21.

What is the InChIKey of 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

The InChIKey is KRIITFSNSCVYRD-VPYROQPTSA-N. The full InChI is InChI=1S/C56H50N4/c1-38(2)46-25-17-26-47(39(3)4)55(46)40-32-33-57-54(34-40)60-50-27-13-12-24-48(50)49-31-30-44(36-53(49)60)56(41-18-8-6-9-19-41,42-20-10-7-11-21-42)43-22-16-23-45(35-43)59-37-58(5)51-28-14-15-29-52(51)59/h6-36,38-39H,37H2,1-5H3/i5D3.

What are the key properties of 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole has a molecular weight of 782.06 g/mol, XLogP of 14.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[diphenyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]methyl]-9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 167399455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).