1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole

C50H35NSi — CID 140898678

About 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole

1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole (PubChem CID 140898678) has the molecular formula C50H35NSi and a molecular weight of 677.92 g/mol. Its IUPAC name is 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole.

Molecular Properties

• Compound Name: 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole
• PubChem CID: 140898678
• Molecular Formula: C50H35NSi
• Molecular Weight: 677.92 g/mol
• Exact Mass: 677.25
• IUPAC Name: 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-n3cc(-c4cc5ccccc5c5ccccc45)c4cc(-c5cc6ccccc6c6ccccc56)ccc43)cc21
• InChI: InChI=1S/C50H35NSi/c1-52(2)49-22-12-11-21-42(49)43-25-24-35(30-50(43)52)51-31-47(45-28-33-14-4-6-16-37(33)39-18-8-10-20-41(39)45)46-29-34(23-26-48(46)51)44-27-32-13-3-5-15-36(32)38-17-7-9-19-40(38)44/h3-31H,1-2H3
• InChIKey: PJJMHBXGQBVYEG-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.92
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole?

The IUPAC name of 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole (CID 140898678) is 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole.

What is the SMILES notation for 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole?

The canonical SMILES for 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole is C[Si]1(C)c2ccccc2-c2ccc(-n3cc(-c4cc5ccccc5c5ccccc45)c4cc(-c5cc6ccccc6c6ccccc56)ccc43)cc21.

What is the InChIKey of 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole?

The InChIKey is PJJMHBXGQBVYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35NSi/c1-52(2)49-22-12-11-21-42(49)43-25-24-35(30-50(43)52)51-31-47(45-28-33-14-4-6-16-37(33)39-18-8-10-20-41(39)45)46-29-34(23-26-48(46)51)44-27-32-13-3-5-15-36(32)38-17-7-9-19-40(38)44/h3-31H,1-2H3.

What are the key properties of 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole?

1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole has a molecular weight of 677.92 g/mol, XLogP of 12.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-di(phenanthren-9-yl)indole is sourced from PubChem (CID 140898678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).