[3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane

C49H36N2Si — CID 165019788

About [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane

[3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane (PubChem CID 165019788) has the molecular formula C49H36N2Si and a molecular weight of 687.97 g/mol. Its IUPAC name is [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane
• PubChem CID: 165019788
• Molecular Formula: C49H36N2Si
• Molecular Weight: 687.97 g/mol
• Exact Mass: 687.31
• IUPAC Name: [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c(C)c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)c1ccccc1n2-c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C49H36N2Si/c1-35-17-15-30-48-49(35)43-27-12-14-29-46(43)51(48)37-31-32-47-44(34-37)42-26-11-13-28-45(42)50(47)36-18-16-25-41(33-36)52(38-19-5-2-6-20-38,39-21-7-3-8-22-39)40-23-9-4-10-24-40/h2-34H,1H3/i12D,14D,15D,17D,27D,29D,30D
• InChIKey: CWGTYUMTJAFYRY-RQHBSIEASA-N
• XLogP: 9.57
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.97
LogP ≤ 5	9.57
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 [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane (CID 165019788) is [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane.

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

The canonical SMILES for [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c(C)c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)c1ccccc1n2-c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.

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

The InChIKey is CWGTYUMTJAFYRY-RQHBSIEASA-N. The full InChI is InChI=1S/C49H36N2Si/c1-35-17-15-30-48-49(35)43-27-12-14-29-46(43)51(48)37-31-32-47-44(34-37)42-26-11-13-28-45(42)50(47)36-18-16-25-41(33-36)52(38-19-5-2-6-20-38,39-21-7-3-8-22-39)40-23-9-4-10-24-40/h2-34H,1H3/i12D,14D,15D,17D,27D,29D,30D.

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

[3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane has a molecular weight of 687.97 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(1,2,3,4,6,7,8-heptadeuterio-5-methylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 165019788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).