9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine

C43H33N5O — CID 162134068

About 9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine

9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine (PubChem CID 162134068) has the molecular formula C43H33N5O and a molecular weight of 638.79 g/mol. Its IUPAC name is 9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine.

Molecular Properties

• Compound Name: 9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine
• PubChem CID: 162134068
• Molecular Formula: C43H33N5O
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.29
• IUPAC Name: 9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine
• SMILES: [2H]C([2H])([2H])N1ON(c2cccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(-c6ccccc6C)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C43H33N5O/c1-30-13-6-7-18-36(30)31-25-26-44-43(27-31)47-39-20-9-8-19-37(39)38-24-23-34(29-42(38)47)46(32-14-4-3-5-15-32)33-16-12-17-35(28-33)48-41-22-11-10-21-40(41)45(2)49-48/h3-29H,1-2H3/i2D3
• InChIKey: AIDCHWOTYCKGGT-BMSJAHLVSA-N
• XLogP: 11.06
• TPSA: 36.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine (CID 162134068) is 9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine.

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

The canonical SMILES for 9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine is [2H]C([2H])([2H])N1ON(c2cccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(-c6ccccc6C)ccn5)c4c3)c2)c2ccccc21.

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

The InChIKey is AIDCHWOTYCKGGT-BMSJAHLVSA-N. The full InChI is InChI=1S/C43H33N5O/c1-30-13-6-7-18-36(30)31-25-26-44-43(27-31)47-39-20-9-8-19-37(39)38-24-23-34(29-42(38)47)46(32-14-4-3-5-15-32)33-16-12-17-35(28-33)48-41-22-11-10-21-40(41)45(2)49-48/h3-29H,1-2H3/i2D3.

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

9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine has a molecular weight of 638.79 g/mol, XLogP of 11.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2-methylphenyl)-2-pyridinyl]-N-phenyl-N-[3-[3-(trideuteriomethyl)-2,1,3-benzoxadiazol-1-yl]phenyl]carbazol-2-amine is sourced from PubChem (CID 162134068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).