[3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane

C53H38N4Si — CID 164963232

About [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane

[3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane (PubChem CID 164963232) has the molecular formula C53H38N4Si and a molecular weight of 762.02 g/mol. Its IUPAC name is [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
• PubChem CID: 164963232
• Molecular Formula: C53H38N4Si
• Molecular Weight: 762.02 g/mol
• Exact Mass: 761.31
• IUPAC Name: [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane
• SMILES: [2H]c1ccc2c(c1)c1cc([2H])ccc1n2-c1cc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc(-n2c3ccc([2H])cc3c3cc(C)ccc32)n1
• InChI: InChI=1S/C53H38N4Si/c1-37-32-33-51-46(34-37)45-28-13-16-31-50(45)57(51)53-54-47(36-52(55-53)56-48-29-14-11-26-43(48)44-27-12-15-30-49(44)56)38-18-17-25-42(35-38)58(39-19-5-2-6-20-39,40-21-7-3-8-22-40)41-23-9-4-10-24-41/h2-36H,1H3/i11D,12D,13D
• InChIKey: DDZURTQHHPOTHH-JZWBCEOFSA-N
• XLogP: 10.02
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.02
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane (CID 164963232) is [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane is [2H]c1ccc2c(c1)c1cc([2H])ccc1n2-c1cc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc(-n2c3ccc([2H])cc3c3cc(C)ccc32)n1.

What is the InChIKey of [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane?

The InChIKey is DDZURTQHHPOTHH-JZWBCEOFSA-N. The full InChI is InChI=1S/C53H38N4Si/c1-37-32-33-51-46(34-37)45-28-13-16-31-50(45)57(51)53-54-47(36-52(55-53)56-48-29-14-11-26-43(48)44-27-12-15-30-49(44)56)38-18-17-25-42(35-38)58(39-19-5-2-6-20-39,40-21-7-3-8-22-40)41-23-9-4-10-24-41/h2-36H,1H3/i11D,12D,13D.

What are the key properties of [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane?

[3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane has a molecular weight of 762.02 g/mol, XLogP of 10.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(3-deuterio-6-methylcarbazol-9-yl)-6-(3,6-dideuteriocarbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 164963232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).