[3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane

C54H41N3Si — CID 162701563

About [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane

[3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane (PubChem CID 162701563) has the molecular formula C54H41N3Si and a molecular weight of 760.03 g/mol. Its IUPAC name is [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane
• PubChem CID: 162701563
• Molecular Formula: C54H41N3Si
• Molecular Weight: 760.03 g/mol
• Exact Mass: 759.31
• IUPAC Name: [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane
• SMILES: Cc1cc(C)cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)c1
• InChI: InChI=1S/C54H41N3Si/c1-38-32-39(2)34-42(33-38)51-37-50(40-18-16-20-43(35-40)57-52-30-14-12-28-48(52)49-29-13-15-31-53(49)57)55-54(56-51)41-19-17-27-47(36-41)58(44-21-6-3-7-22-44,45-23-8-4-9-24-45)46-25-10-5-11-26-46/h3-37H,1-2H3
• InChIKey: XGZNJIIWMPPYTB-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.03
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane (CID 162701563) is [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane is Cc1cc(C)cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)c1.

What is the InChIKey of [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane?

The InChIKey is XGZNJIIWMPPYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N3Si/c1-38-32-39(2)34-42(33-38)51-37-50(40-18-16-20-43(35-40)57-52-30-14-12-28-48(52)49-29-13-15-31-53(49)57)55-54(56-51)41-19-17-27-47(36-41)58(44-21-6-3-7-22-44,45-23-8-4-9-24-45)46-25-10-5-11-26-46/h3-37H,1-2H3.

What are the key properties of [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane?

[3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane has a molecular weight of 760.03 g/mol, XLogP of 10.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(3-carbazol-9-ylphenyl)-6-(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 162701563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).