[3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane

C36H36N4OSi — CID 161303273

About [3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane

[3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane (PubChem CID 161303273) has the molecular formula C36H36N4OSi and a molecular weight of 571.82 g/mol. Its IUPAC name is [3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane.

Molecular Properties

• Compound Name: [3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane
• PubChem CID: 161303273
• Molecular Formula: C36H36N4OSi
• Molecular Weight: 571.82 g/mol
• Exact Mass: 571.28
• IUPAC Name: [3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane
• SMILES: [2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc([Si](C)(C)c4cccc(N5ON(C(C)(C)C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C36H36N4OSi/c1-25-20-21-37-35(22-25)38-31-15-8-7-14-29(31)30-19-18-28(24-34(30)38)42(5,6)27-13-11-12-26(23-27)39-32-16-9-10-17-33(32)40(41-39)36(2,3)4/h7-24H,1-6H3/i1D3
• InChIKey: KTGHFXVRUIVYCF-FIBGUPNXSA-N
• XLogP: 7.91
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.82
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane?

The IUPAC name of [3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane (CID 161303273) is [3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane.

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

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

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

The InChIKey is KTGHFXVRUIVYCF-FIBGUPNXSA-N. The full InChI is InChI=1S/C36H36N4OSi/c1-25-20-21-37-35(22-25)38-31-15-8-7-14-29(31)30-19-18-28(24-34(30)38)42(5,6)27-13-11-12-26(23-27)39-32-16-9-10-17-33(32)40(41-39)36(2,3)4/h7-24H,1-6H3/i1D3.

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

[3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane has a molecular weight of 571.82 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane is sourced from PubChem (CID 161303273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).