[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane

C88H62N4Si2 — CID 169031810

About [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane

[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane (PubChem CID 169031810) has the molecular formula C88H62N4Si2 and a molecular weight of 1231.66 g/mol. Its IUPAC name is [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane
• PubChem CID: 169031810
• Molecular Formula: C88H62N4Si2
• Molecular Weight: 1231.66 g/mol
• Exact Mass: 1230.45
• IUPAC Name: [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane
• SMILES: c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cc(-c4cc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)cc([Si](c4ccccc4)(c4cccc(-c5ccccc5)c4)c4cccc(-c5ccccc5)c4)c3)c2)cc1
• InChI: InChI=1S/C88H62N4Si2/c1-7-30-63(31-8-1)66-36-27-45-73(56-66)93(70-39-13-4-14-40-70,71-41-15-5-16-42-71)76-59-69(82-62-87(91-83-52-23-19-48-78(83)79-49-20-24-53-84(79)91)90-88(89-82)92-85-54-25-21-50-80(85)81-51-22-26-55-86(81)92)60-77(61-76)94(72-43-17-6-18-44-72,74-46-28-37-67(57-74)64-32-9-2-10-33-64)75-47-29-38-68(58-75)65-34-11-3-12-35-65/h1-62H
• InChIKey: RDOIXGTUVOWVEQ-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.66
LogP ≤ 5	16.09
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-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane?

The IUPAC name of [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane (CID 169031810) is [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane.

What is the SMILES notation for [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane?

The canonical SMILES for [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane is c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cc(-c4cc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)cc([Si](c4ccccc4)(c4cccc(-c5ccccc5)c4)c4cccc(-c5ccccc5)c4)c3)c2)cc1.

What is the InChIKey of [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane?

The InChIKey is RDOIXGTUVOWVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H62N4Si2/c1-7-30-63(31-8-1)66-36-27-45-73(56-66)93(70-39-13-4-14-40-70,71-41-15-5-16-42-71)76-59-69(82-62-87(91-83-52-23-19-48-78(83)79-49-20-24-53-84(79)91)90-88(89-82)92-85-54-25-21-50-80(85)81-51-22-26-55-86(81)92)60-77(61-76)94(72-43-17-6-18-44-72,74-46-28-37-67(57-74)64-32-9-2-10-33-64)75-47-29-38-68(58-75)65-34-11-3-12-35-65/h1-62H.

What are the key properties of [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane?

[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane has a molecular weight of 1231.66 g/mol, XLogP of 16.09, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-phenyl-bis(3-phenylphenyl)silane is sourced from PubChem (CID 169031810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).