[10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C52H39F2N3OSi+2 — CID 167355512

About [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355512) has the molecular formula C52H39F2N3OSi+2 and a molecular weight of 787.99 g/mol. Its IUPAC name is [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• PubChem CID: 167355512
• Molecular Formula: C52H39F2N3OSi+2
• Molecular Weight: 787.99 g/mol
• Exact Mass: 787.28
• IUPAC Name: [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• SMILES: Cc1ccccc1-c1ccc2c(c1)oc1c3c(ccc12)C1(c2cccc(F)c2-c2cc(C)c([Si](C)(C)C)c[n+]21)[n+]1c-3n(-c2ccc3ccccc3c2)c2c(F)cccc21
• InChI: InChI=1S/C52H39F2N3OSi/c1-30-12-6-9-15-36(30)34-21-23-37-38-24-25-40-48(50(38)58-45(37)28-34)51-56(35-22-20-32-13-7-8-14-33(32)27-35)49-42(54)18-11-19-43(49)57(51)52(40)39-16-10-17-41(53)47(39)44-26-31(2)46(29-55(44)52)59(3,4)5/h6-29H,1-5H3/q+2
• InChIKey: YVWTWFROIYAFJM-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.99
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The IUPAC name of [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355512) is [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

What is the SMILES notation for [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The canonical SMILES for [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is Cc1ccccc1-c1ccc2c(c1)oc1c3c(ccc12)C1(c2cccc(F)c2-c2cc(C)c([Si](C)(C)C)c[n+]21)[n+]1c-3n(-c2ccc3ccccc3c2)c2c(F)cccc21.

What is the InChIKey of [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The InChIKey is YVWTWFROIYAFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39F2N3OSi/c1-30-12-6-9-15-36(30)34-21-23-37-38-24-25-40-48(50(38)58-45(37)28-34)51-56(35-22-20-32-13-7-8-14-33(32)27-35)49-42(54)18-11-19-43(49)57(51)52(40)39-16-10-17-41(53)47(39)44-26-31(2)46(29-55(44)52)59(3,4)5/h6-29H,1-5H3/q+2.

What are the key properties of [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

[10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 787.99 g/mol, XLogP of 11.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10',20-difluoro-2'-methyl-6-(2-methylphenyl)-22-naphthalen-2-ylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).