[5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane

C45H34N2Si — CID 90732606

About [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane

[5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane (PubChem CID 90732606) has the molecular formula C45H34N2Si and a molecular weight of 630.87 g/mol. Its IUPAC name is [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane
• PubChem CID: 90732606
• Molecular Formula: C45H34N2Si
• Molecular Weight: 630.87 g/mol
• Exact Mass: 630.25
• IUPAC Name: [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane
• SMILES: C1=CC(c2cccc(-n3c4ccccc4c4c5ccccc5cnc43)c2)CC([Si](c2ccccc2)(c2ccccc2)c2ccccc2)=C1
• InChI: InChI=1S/C45H34N2Si/c1-4-20-37(21-5-1)48(38-22-6-2-7-23-38,39-24-8-3-9-25-39)40-26-15-18-34(31-40)33-17-14-19-36(30-33)47-43-29-13-12-28-42(43)44-41-27-11-10-16-35(41)32-46-45(44)47/h1-30,32,34H,31H2
• InChIKey: LTIKBVGHWMUDLK-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.87
LogP ≤ 5	9.01
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 [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane?

The IUPAC name of [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane (CID 90732606) is [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane.

What is the SMILES notation for [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane?

The canonical SMILES for [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane is C1=CC(c2cccc(-n3c4ccccc4c4c5ccccc5cnc43)c2)CC([Si](c2ccccc2)(c2ccccc2)c2ccccc2)=C1.

What is the InChIKey of [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane?

The InChIKey is LTIKBVGHWMUDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2Si/c1-4-20-37(21-5-1)48(38-22-6-2-7-23-38,39-24-8-3-9-25-39)40-26-15-18-34(31-40)33-17-14-19-36(30-33)47-43-29-13-12-28-42(43)44-41-27-11-10-16-35(41)32-46-45(44)47/h1-30,32,34H,31H2.

What are the key properties of [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane?

[5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane has a molecular weight of 630.87 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-indolo[2,3-c]isoquinolin-7-ylphenyl)cyclohexa-1,3-dien-1-yl]-triphenylsilane is sourced from PubChem (CID 90732606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).