[8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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

C60H55N3OSi+2 — CID 167355742

About [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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

[8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 167355742) has the molecular formula C60H55N3OSi+2 and a molecular weight of 862.21 g/mol. Its IUPAC name is [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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: [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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: 167355742
• Molecular Formula: C60H55N3OSi+2
• Molecular Weight: 862.21 g/mol
• Exact Mass: 861.41
• IUPAC Name: [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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: CC(C)Cc1cc2[n+](cc1[Si](C)(C)C)C1(c3cc(C(C)(C)C)ccc3-2)c2ccc3c(oc4ccccc43)c2-c2n(-c3cc(-c4ccccc4)ccc3-c3ccccc3)c3ccccc3[n+]21
• InChI: InChI=1S/C60H55N3OSi/c1-38(2)33-42-35-52-47-30-28-43(59(3,4)5)36-49(47)60(61(52)37-55(42)65(6,7)8)48-32-31-46-45-23-15-18-26-54(45)64-57(46)56(48)58-62(50-24-16-17-25-51(50)63(58)60)53-34-41(39-19-11-9-12-20-39)27-29-44(53)40-21-13-10-14-22-40/h9-32,34-38H,33H2,1-8H3/q+2
• InChIKey: MVNZJXHIPRPYDZ-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.21
LogP ≤ 5	13.74
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 [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 167355742) is [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 CC(C)Cc1cc2[n+](cc1[Si](C)(C)C)C1(c3cc(C(C)(C)C)ccc3-2)c2ccc3c(oc4ccccc43)c2-c2n(-c3cc(-c4ccccc4)ccc3-c3ccccc3)c3ccccc3[n+]21.

What is the InChIKey of [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 MVNZJXHIPRPYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55N3OSi/c1-38(2)33-42-35-52-47-30-28-43(59(3,4)5)36-49(47)60(61(52)37-55(42)65(6,7)8)48-32-31-46-45-23-15-18-26-54(45)64-57(46)56(48)58-62(50-24-16-17-25-51(50)63(58)60)53-34-41(39-19-11-9-12-20-39)27-29-44(53)40-21-13-10-14-22-40/h9-32,34-38H,33H2,1-8H3/q+2.

What are the key properties of [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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?

[8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 862.21 g/mol, XLogP of 13.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [8'-tert-butyl-22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)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 167355742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).