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

C42H38N4 — CID 167381901

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

9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole (PubChem CID 167381901) has the molecular formula C42H38N4 and a molecular weight of 601.81 g/mol. Its IUPAC name is 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole
• PubChem CID: 167381901
• Molecular Formula: C42H38N4
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.33
• IUPAC Name: 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole
• SMILES: [2H]C([2H])([2H])N1CN(c2cccc(C(C)(C)c3ccc4c5ccccc5n(-c5cc(-c6c(C)cccc6C)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C42H38N4/c1-28-12-10-13-29(2)41(28)30-22-23-43-40(24-30)46-36-17-7-6-16-34(36)35-21-20-32(26-39(35)46)42(3,4)31-14-11-15-33(25-31)45-27-44(5)37-18-8-9-19-38(37)45/h6-26H,27H2,1-5H3/i5D3
• InChIKey: PTJLNWGMOHJXJC-VPYROQPTSA-N
• XLogP: 10.33
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole (CID 167381901) is 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole.

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

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

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

The InChIKey is PTJLNWGMOHJXJC-VPYROQPTSA-N. The full InChI is InChI=1S/C42H38N4/c1-28-12-10-13-29(2)41(28)30-22-23-43-40(24-30)46-36-17-7-6-16-34(36)35-21-20-32(26-39(35)46)42(3,4)31-14-11-15-33(25-31)45-27-44(5)37-18-8-9-19-38(37)45/h6-26H,27H2,1-5H3/i5D3.

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

9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole has a molecular weight of 601.81 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]carbazole is sourced from PubChem (CID 167381901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).