[3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane

C76H54N2Si — CID 177078988

About [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane

[3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane (PubChem CID 177078988) has the molecular formula C76H54N2Si and a molecular weight of 1023.37 g/mol. Its IUPAC name is [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane
• PubChem CID: 177078988
• Molecular Formula: C76H54N2Si
• Molecular Weight: 1023.37 g/mol
• Exact Mass: 1022.41
• IUPAC Name: [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc(-c6cc(-c7ccccc7)cc(-c7cccc([Si](c8ccccc8)(c8ccccc8)c8ccccc8)c7)c6-c6ccccc6)cc5)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C76H54N2Si/c1-8-24-55(25-9-1)57-44-48-60(49-45-57)73-54-74(78-76(77-73)62-30-14-4-15-31-62)65-34-22-32-63(50-65)58-42-46-59(47-43-58)71-52-66(56-26-10-2-11-27-56)53-72(75(71)61-28-12-3-13-29-61)64-33-23-41-70(51-64)79(67-35-16-5-17-36-67,68-37-18-6-19-38-68)69-39-20-7-21-40-69/h1-54H
• InChIKey: PQWLWKMWROTJPR-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.37
LogP ≤ 5	16.86
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-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane (CID 177078988) is [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc(-c6cc(-c7ccccc7)cc(-c7cccc([Si](c8ccccc8)(c8ccccc8)c8ccccc8)c7)c6-c6ccccc6)cc5)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane?

The InChIKey is PQWLWKMWROTJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54N2Si/c1-8-24-55(25-9-1)57-44-48-60(49-45-57)73-54-74(78-76(77-73)62-30-14-4-15-31-62)65-34-22-32-63(50-65)58-42-46-59(47-43-58)71-52-66(56-26-10-2-11-27-56)53-72(75(71)61-28-12-3-13-29-61)64-33-23-41-70(51-64)79(67-35-16-5-17-36-67,68-37-18-6-19-38-68)69-39-20-7-21-40-69/h1-54H.

What are the key properties of [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane?

[3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane has a molecular weight of 1023.37 g/mol, XLogP of 16.86, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,5-diphenyl-3-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-triphenylsilane is sourced from PubChem (CID 177078988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).