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

C47H40N4O — CID 159783401

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

3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole (PubChem CID 159783401) has the molecular formula C47H40N4O and a molecular weight of 679.88 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole
• PubChem CID: 159783401
• Molecular Formula: C47H40N4O
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.34
• IUPAC Name: 3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole
• SMILES: [2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc(N5ON(C(C)(C)C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C47H40N4O/c1-33-28-29-48-45(30-33)49-41-23-12-11-22-39(41)40-27-26-37(32-44(40)49)47(34-16-7-5-8-17-34,35-18-9-6-10-19-35)36-20-15-21-38(31-36)50-42-24-13-14-25-43(42)51(52-50)46(2,3)4/h5-32H,1-4H3/i1D3
• InChIKey: GKEPCODSIBOVFW-FIBGUPNXSA-N
• XLogP: 11.47
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	11.47
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-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole?

The IUPAC name of 3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole (CID 159783401) is 3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole.

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

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

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

The InChIKey is GKEPCODSIBOVFW-FIBGUPNXSA-N. The full InChI is InChI=1S/C47H40N4O/c1-33-28-29-48-45(30-33)49-41-23-12-11-22-39(41)40-27-26-37(32-44(40)49)47(34-16-7-5-8-17-34,35-18-9-6-10-19-35)36-20-15-21-38(31-36)50-42-24-13-14-25-43(42)51(52-50)46(2,3)4/h5-32H,1-4H3/i1D3.

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

3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole has a molecular weight of 679.88 g/mol, XLogP of 11.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 159783401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).