[10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C62H50FN3OSi+2 — CID 167355109

About [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355109) has the molecular formula C62H50FN3OSi+2 and a molecular weight of 900.19 g/mol. Its IUPAC name is [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• PubChem CID: 167355109
• Molecular Formula: C62H50FN3OSi+2
• Molecular Weight: 900.19 g/mol
• Exact Mass: 899.37
• IUPAC Name: [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• SMILES: Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(c2)oc2c4c(ccc23)C2(c3ccc(C)c(F)c3-c3cc(C)c([Si](C)(C)C)c[n+]32)[n+]2c-4n(-c3cccc(-c4ccccc4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C62H50FN3OSi/c1-37-20-25-42(26-21-37)45-34-48(43-27-22-38(2)23-28-43)56-47-29-31-50-58(60(47)67-54(56)35-45)61-65(46-17-13-16-44(33-46)41-14-9-8-10-15-41)51-18-11-12-19-52(51)66(61)62(50)49-30-24-39(3)59(63)57(49)53-32-40(4)55(36-64(53)62)68(5,6)7/h8-36H,1-7H3/q+2
• InChIKey: JZQZXSRALWYTBP-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.19
LogP ≤ 5	14.28
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'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The IUPAC name of [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355109) is [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

What is the SMILES notation for [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The canonical SMILES for [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(c2)oc2c4c(ccc23)C2(c3ccc(C)c(F)c3-c3cc(C)c([Si](C)(C)C)c[n+]32)[n+]2c-4n(-c3cccc(-c4ccccc4)c3)c3ccccc32)cc1.

What is the InChIKey of [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The InChIKey is JZQZXSRALWYTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50FN3OSi/c1-37-20-25-42(26-21-37)45-34-48(43-27-22-38(2)23-28-43)56-47-29-31-50-58(60(47)67-54(56)35-45)61-65(46-17-13-16-44(33-46)41-14-9-8-10-15-41)51-18-11-12-19-52(51)66(61)62(50)49-30-24-39(3)59(63)57(49)53-32-40(4)55(36-64(53)62)68(5,6)7/h8-36H,1-7H3/q+2.

What are the key properties of [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

[10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 900.19 g/mol, XLogP of 14.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10'-fluoro-2',9'-dimethyl-6,8-bis(4-methylphenyl)-22-(3-phenylphenyl)spiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).