3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole

C44H34N4O — CID 159783397

About 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole

3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole (PubChem CID 159783397) has the molecular formula C44H34N4O and a molecular weight of 637.80 g/mol. Its IUPAC name is 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole
• PubChem CID: 159783397
• Molecular Formula: C44H34N4O
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.29
• IUPAC Name: 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole
• SMILES: [2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc(N5ON(C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C44H34N4O/c1-31-26-27-45-43(28-31)47-39-21-10-9-20-37(39)38-25-24-35(30-42(38)47)44(32-14-5-3-6-15-32,33-16-7-4-8-17-33)34-18-13-19-36(29-34)48-41-23-12-11-22-40(41)46(2)49-48/h3-30H,1-2H3/i1D3
• InChIKey: QZZMVZVCWAMMAA-FIBGUPNXSA-N
• XLogP: 10.30
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole?

The IUPAC name of 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole (CID 159783397) is 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole.

What is the SMILES notation for 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole?

The canonical SMILES for 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole is [2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc(N5ON(C)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole?

The InChIKey is QZZMVZVCWAMMAA-FIBGUPNXSA-N. The full InChI is InChI=1S/C44H34N4O/c1-31-26-27-45-43(28-31)47-39-21-10-9-20-37(39)38-25-24-35(30-42(38)47)44(32-14-5-3-6-15-32,33-16-7-4-8-17-33)34-18-13-19-36(29-34)48-41-23-12-11-22-40(41)46(2)49-48/h3-30H,1-2H3/i1D3.

What are the key properties of 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole?

3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole has a molecular weight of 637.80 g/mol, XLogP of 10.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 159783397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).