9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine

C45H37N5 — CID 167382419

About 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine

9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine (PubChem CID 167382419) has the molecular formula C45H37N5 and a molecular weight of 650.84 g/mol. Its IUPAC name is 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine.

Molecular Properties

• Compound Name: 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine
• PubChem CID: 167382419
• Molecular Formula: C45H37N5
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.32
• IUPAC Name: 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine
• SMILES: [2H]C([2H])([2H])N1CN(c2cccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(-c6c(C)cccc6C)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C45H37N5/c1-31-13-11-14-32(2)45(31)33-25-26-46-44(27-33)50-40-20-8-7-19-38(40)39-24-23-37(29-43(39)50)49(34-15-5-4-6-16-34)36-18-12-17-35(28-36)48-30-47(3)41-21-9-10-22-42(41)48/h4-29H,30H2,1-3H3/i3D3
• InChIKey: OGCLMYZIKPBERJ-HPRDVNIFSA-N
• XLogP: 11.48
• TPSA: 27.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine?

The IUPAC name of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine (CID 167382419) is 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine.

What is the SMILES notation for 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine?

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

What is the InChIKey of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine?

The InChIKey is OGCLMYZIKPBERJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C45H37N5/c1-31-13-11-14-32(2)45(31)33-25-26-46-44(27-33)50-40-20-8-7-19-38(40)39-24-23-37(29-43(39)50)49(34-15-5-4-6-16-34)36-18-12-17-35(28-36)48-30-47(3)41-21-9-10-22-42(41)48/h4-29H,30H2,1-3H3/i3D3.

What are the key properties of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine?

9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine has a molecular weight of 650.84 g/mol, XLogP of 11.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]carbazol-2-amine is sourced from PubChem (CID 167382419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).