[2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C64H54FN3OSi+2 — CID 167355431

About [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355431) has the molecular formula C64H54FN3OSi+2 and a molecular weight of 928.24 g/mol. Its IUPAC name is [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• PubChem CID: 167355431
• Molecular Formula: C64H54FN3OSi+2
• Molecular Weight: 928.24 g/mol
• Exact Mass: 927.40
• IUPAC Name: [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• SMILES: CC(C)C(C)(C)c1cc2[n+](cc1[Si](C)(C)C)C1(c3ccccc3-2)c2cc3oc4ccc(-c5ccccc5)cc4c3cc2-c2n(-c3c(-c4ccccc4)cc(F)cc3-c3ccccc3)c3ccccc3[n+]21
• InChI: InChI=1S/C64H54FN3OSi/c1-40(2)63(3,4)54-37-57-46-27-17-18-28-52(46)64(66(57)39-60(54)70(5,6)7)53-38-59-50(49-33-44(31-32-58(49)69-59)41-21-11-8-12-22-41)36-51(53)62-67(55-29-19-20-30-56(55)68(62)64)61-47(42-23-13-9-14-24-42)34-45(65)35-48(61)43-25-15-10-16-26-43/h8-40H,1-7H3/q+2
• InChIKey: OFKUZEDSTMBSPZ-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.24
LogP ≤ 5	14.98
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 [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The IUPAC name of [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355431) is [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

What is the SMILES notation for [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The canonical SMILES for [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is CC(C)C(C)(C)c1cc2[n+](cc1[Si](C)(C)C)C1(c3ccccc3-2)c2cc3oc4ccc(-c5ccccc5)cc4c3cc2-c2n(-c3c(-c4ccccc4)cc(F)cc3-c3ccccc3)c3ccccc3[n+]21.

What is the InChIKey of [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The InChIKey is OFKUZEDSTMBSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54FN3OSi/c1-40(2)63(3,4)54-37-57-46-27-17-18-28-52(46)64(66(57)39-60(54)70(5,6)7)53-38-59-50(49-33-44(31-32-58(49)69-59)41-21-11-8-12-22-41)36-51(53)62-67(55-29-19-20-30-56(55)68(62)64)61-47(42-23-13-9-14-24-42)34-45(65)35-48(61)43-25-15-10-16-26-43/h8-40H,1-7H3/q+2.

What are the key properties of [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

[2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 928.24 g/mol, XLogP of 14.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2'-(2,3-dimethylbutan-2-yl)-22-(4-fluoro-2,6-diphenylphenyl)-6-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).