[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane

C52H37N3Si — CID 140763876

About [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane

[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane (PubChem CID 140763876) has the molecular formula C52H37N3Si and a molecular weight of 731.98 g/mol. Its IUPAC name is [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane
• PubChem CID: 140763876
• Molecular Formula: C52H37N3Si
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.28
• IUPAC Name: [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3)nc3c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C52H37N3Si/c1-6-20-38(21-7-1)49-51-50(47-34-16-17-35-48(47)55(51)42-25-8-2-9-26-42)54-52(53-49)41-24-18-22-39(36-41)40-23-19-33-46(37-40)56(43-27-10-3-11-28-43,44-29-12-4-13-30-44)45-31-14-5-15-32-45/h1-37H
• InChIKey: YBAYODUNASVUMS-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	9.95
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-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane (CID 140763876) is [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane is c1ccc(-c2nc(-c3cccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3)nc3c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane?

The InChIKey is YBAYODUNASVUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3Si/c1-6-20-38(21-7-1)49-51-50(47-34-16-17-35-48(47)55(51)42-25-8-2-9-26-42)54-52(53-49)41-24-18-22-39(36-41)40-23-19-33-46(37-40)56(43-27-10-3-11-28-43,44-29-12-4-13-30-44)45-31-14-5-15-32-45/h1-37H.

What are the key properties of [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane?

[3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane has a molecular weight of 731.98 g/mol, XLogP of 9.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(4,5-diphenylpyrimido[5,4-b]indol-2-yl)phenyl]phenyl]-triphenylsilane is sourced from PubChem (CID 140763876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).