[4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane

C54H44N2Si — CID 176779669

About [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane

[4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane (PubChem CID 176779669) has the molecular formula C54H44N2Si and a molecular weight of 756.09 g/mol. Its IUPAC name is [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane
• PubChem CID: 176779669
• Molecular Formula: C54H44N2Si
• Molecular Weight: 756.09 g/mol
• Exact Mass: 755.37
• IUPAC Name: [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-n3c4ccccc4c4c(C5CCCCC5)cccc43)c([2H])c([2H])c1n2-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C54H44N2Si/c1-5-18-39(19-6-1)46-28-17-31-53-54(46)48-27-14-16-30-51(48)56(53)41-34-37-52-49(38-41)47-26-13-15-29-50(47)55(52)40-32-35-45(36-33-40)57(42-20-7-2-8-21-42,43-22-9-3-10-23-43)44-24-11-4-12-25-44/h2-4,7-17,20-39H,1,5-6,18-19H2/i13D,15D,26D,29D,34D,37D,38D
• InChIKey: SQTAVWSISFOKMD-DWPPRUHDSA-N
• XLogP: 11.31
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.09
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane (CID 176779669) is [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-n3c4ccccc4c4c(C5CCCCC5)cccc43)c([2H])c([2H])c1n2-c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane?

The InChIKey is SQTAVWSISFOKMD-DWPPRUHDSA-N. The full InChI is InChI=1S/C54H44N2Si/c1-5-18-39(19-6-1)46-28-17-31-53-54(46)48-27-14-16-30-51(48)56(53)41-34-37-52-49(38-41)47-26-13-15-29-50(47)55(52)40-32-35-45(36-33-40)57(42-20-7-2-8-21-42,43-22-9-3-10-23-43)44-24-11-4-12-25-44/h2-4,7-17,20-39H,1,5-6,18-19H2/i13D,15D,26D,29D,34D,37D,38D.

What are the key properties of [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane?

[4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane has a molecular weight of 756.09 g/mol, XLogP of 11.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(4-cyclohexylcarbazol-9-yl)-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 176779669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).