[3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane

C60H40IN3Si — CID 169044631

About [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane

[3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane (PubChem CID 169044631) has the molecular formula C60H40IN3Si and a molecular weight of 974.09 g/mol. Its IUPAC name is [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane
• PubChem CID: 169044631
• Molecular Formula: C60H40IN3Si
• Molecular Weight: 974.09 g/mol
• Exact Mass: 973.30
• IUPAC Name: [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)ccc1n2-c1cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1I
• InChI: InChI=1S/C60H40IN3Si/c61-53-35-34-46(65(43-18-4-1-5-19-43,44-20-6-2-7-21-44)45-22-8-3-9-23-45)40-60(53)64-58-36-32-41(62-54-28-14-10-24-47(54)48-25-11-15-29-55(48)62)38-51(58)52-39-42(33-37-59(52)64)63-56-30-16-12-26-49(56)50-27-13-17-31-57(50)63/h1-40H/i10D,11D,12D,13D,14D,15D,16D,17D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: IKKTZMLOJNVFSR-BACJQBKTSA-N
• XLogP: 12.96
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.09
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane?

The IUPAC name of [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane (CID 169044631) is [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane.

What is the SMILES notation for [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane?

The canonical SMILES for [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)ccc1n2-c1cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1I.

What is the InChIKey of [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane?

The InChIKey is IKKTZMLOJNVFSR-BACJQBKTSA-N. The full InChI is InChI=1S/C60H40IN3Si/c61-53-35-34-46(65(43-18-4-1-5-19-43,44-20-6-2-7-21-44)45-22-8-3-9-23-45)40-60(53)64-58-36-32-41(62-54-28-14-10-24-47(54)48-25-11-15-29-55(48)62)38-51(58)52-39-42(33-37-59(52)64)63-56-30-16-12-26-49(56)50-27-13-17-31-57(50)63/h1-40H/i10D,11D,12D,13D,14D,15D,16D,17D,24D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane?

[3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane has a molecular weight of 974.09 g/mol, XLogP of 12.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-4-iodophenyl]-triphenylsilane is sourced from PubChem (CID 169044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).