[6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C39H40N2Si+2 — CID 174099755

About [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174099755) has the molecular formula C39H40N2Si+2 and a molecular weight of 564.85 g/mol. Its IUPAC name is [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
• PubChem CID: 174099755
• Molecular Formula: C39H40N2Si+2
• Molecular Weight: 564.85 g/mol
• Exact Mass: 564.29
• IUPAC Name: [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
• SMILES: C=CC1C(C2c3ccccc3-c3c(-c4ccccc4)ccc[n+]32)c2ccccc2-c2cc(C(C)C)c([Si](C)(C)C)c[n+]21
• InChI: InChI=1S/C39H40N2Si/c1-7-34-37(30-19-12-11-18-29(30)35-24-33(26(2)3)36(25-41(34)35)42(4,5)6)39-32-21-14-13-20-31(32)38-28(22-15-23-40(38)39)27-16-9-8-10-17-27/h7-26,34,37,39H,1H2,2-6H3/q+2
• InChIKey: VJELPVOSLNYISO-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 7.76 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.85
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?

The IUPAC name of [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174099755) is [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

What is the SMILES notation for [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?

The canonical SMILES for [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CC1C(C2c3ccccc3-c3c(-c4ccccc4)ccc[n+]32)c2ccccc2-c2cc(C(C)C)c([Si](C)(C)C)c[n+]21.

What is the InChIKey of [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?

The InChIKey is VJELPVOSLNYISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2Si/c1-7-34-37(30-19-12-11-18-29(30)35-24-33(26(2)3)36(25-41(34)35)42(4,5)6)39-32-21-14-13-20-31(32)38-28(22-15-23-40(38)39)27-16-9-8-10-17-27/h7-26,34,37,39H,1H2,2-6H3/q+2.

What are the key properties of [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?

[6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 564.85 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174099755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).