[7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C62H47F2N3SSi+2 — CID 174080193

About [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174080193) has the molecular formula C62H47F2N3SSi+2 and a molecular weight of 932.23 g/mol. Its IUPAC name is [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
• PubChem CID: 174080193
• Molecular Formula: C62H47F2N3SSi+2
• Molecular Weight: 932.23 g/mol
• Exact Mass: 931.32
• IUPAC Name: [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
• SMILES: C=CC1C(C2c3ccc4c(sc5cc(-c6ccc(F)cc6)cc(-c6ccc(F)cc6)c54)c3-c3n(-c4cccc(-c5ccccc5)c4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
• InChI: InChI=1S/C62H47F2N3SSi/c1-5-52-58(48-19-10-9-18-47(48)53-33-30-46(37-65(52)53)69(2,3)4)60-49-31-32-50-57-51(40-24-28-44(64)29-25-40)35-42(39-22-26-43(63)27-23-39)36-56(57)68-61(50)59(49)62-66(54-20-11-12-21-55(54)67(60)62)45-17-13-16-41(34-45)38-14-7-6-8-15-38/h5-37,52,58,60H,1H2,2-4H3/q+2
• InChIKey: PIVDIBGOCWHOIK-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 12.69 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.23
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?

The IUPAC name of [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174080193) is [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

What is the SMILES notation for [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?

The canonical SMILES for [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CC1C(C2c3ccc4c(sc5cc(-c6ccc(F)cc6)cc(-c6ccc(F)cc6)c54)c3-c3n(-c4cccc(-c5ccccc5)c4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21.

What is the InChIKey of [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?

The InChIKey is PIVDIBGOCWHOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47F2N3SSi/c1-5-52-58(48-19-10-9-18-47(48)53-33-30-46(37-65(52)53)69(2,3)4)60-49-31-32-50-57-51(40-24-28-44(64)29-25-40)35-42(39-22-26-43(63)27-23-39)36-56(57)68-61(50)59(49)62-66(54-20-11-12-21-55(54)67(60)62)45-17-13-16-41(34-45)38-14-7-6-8-15-38/h5-37,52,58,60H,1H2,2-4H3/q+2.

What are the key properties of [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?

[7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 932.23 g/mol, XLogP of 15.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[6,8-bis(4-fluorophenyl)-22-(3-phenylphenyl)-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaen-14-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174080193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).