[2'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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

C63H53N3OSi+2 — CID 167355088

About [2'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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 167355088) has the molecular formula C63H53N3OSi+2 and a molecular weight of 896.22 g/mol. Its IUPAC name is [2'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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: 167355088
• Molecular Formula: C63H53N3OSi+2
• Molecular Weight: 896.22 g/mol
• Exact Mass: 895.39
• IUPAC Name: [2'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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: Cc1ccc(-c2ccc3c(c2)oc2cc4c(cc23)-c2n(-c3ccc(-c5ccccc5)cc3-c3ccccc3)c3ccccc3[n+]2C42c3ccccc3-c3cc(C(C)(C)C)c([Si](C)(C)C)c[n+]32)cc1
• InChI: InChI=1S/C63H53N3OSi/c1-40-26-28-42(29-27-40)45-30-32-46-49-36-50-52(38-59(49)67-58(46)35-45)63(51-23-15-14-22-47(51)57-37-53(62(2,3)4)60(39-64(57)63)68(5,6)7)66-56-25-17-16-24-55(56)65(61(50)66)54-33-31-44(41-18-10-8-11-19-41)34-48(54)43-20-12-9-13-21-43/h8-39H,1-7H3/q+2
• InChIKey: VVSHOWSJZZUPSC-UHFFFAOYSA-N
• XLogP: 14.52
• 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	896.22
LogP ≤ 5	14.52
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'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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 167355088) is [2'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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 Cc1ccc(-c2ccc3c(c2)oc2cc4c(cc23)-c2n(-c3ccc(-c5ccccc5)cc3-c3ccccc3)c3ccccc3[n+]2C42c3ccccc3-c3cc(C(C)(C)C)c([Si](C)(C)C)c[n+]32)cc1.

What is the InChIKey of [2'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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 VVSHOWSJZZUPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53N3OSi/c1-40-26-28-42(29-27-40)45-30-32-46-49-36-50-52(38-59(49)67-58(46)35-45)63(51-23-15-14-22-47(51)57-37-53(62(2,3)4)60(39-64(57)63)68(5,6)7)66-56-25-17-16-24-55(56)65(61(50)66)54-33-31-44(41-18-10-8-11-19-41)34-48(54)43-20-12-9-13-21-43/h8-39H,1-7H3/q+2.

What are the key properties of [2'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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 896.22 g/mol, XLogP of 14.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2'-tert-butyl-22-(2,4-diphenylphenyl)-7-(4-methylphenyl)spiro[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 167355088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).