[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane

C46H40N4OSi — CID 161342709

About [9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane

[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane (PubChem CID 161342709) has the molecular formula C46H40N4OSi and a molecular weight of 692.94 g/mol. Its IUPAC name is [9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: [9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane
• PubChem CID: 161342709
• Molecular Formula: C46H40N4OSi
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.30
• IUPAC Name: [9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane
• SMILES: CN1ON(c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C46H40N4OSi/c1-46(2,3)33-28-29-47-45(30-33)49-41-23-12-11-22-39(41)40-27-26-38(32-44(40)49)52(35-17-7-5-8-18-35,36-19-9-6-10-20-36)37-21-15-16-34(31-37)50-43-25-14-13-24-42(43)48(4)51-50/h5-32H,1-4H3
• InChIKey: LGZKACKAMHDQIZ-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane (CID 161342709) is [9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane.

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

The canonical SMILES for [9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane is CN1ON(c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21.

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

The InChIKey is LGZKACKAMHDQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4OSi/c1-46(2,3)33-28-29-47-45(30-33)49-41-23-12-11-22-39(41)40-27-26-38(32-44(40)49)52(35-17-7-5-8-18-35,36-19-9-6-10-20-36)37-21-15-16-34(31-37)50-43-25-14-13-24-42(43)48(4)51-50/h5-32H,1-4H3.

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

[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane has a molecular weight of 692.94 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane is sourced from PubChem (CID 161342709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).