[22-(2,5-diphenylphenyl)-8'-methyl-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

C57H49N3OSi+2 — CID 167355788

About [22-(2,5-diphenylphenyl)-8'-methyl-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

[22-(2,5-diphenylphenyl)-8'-methyl-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 167355788) has the molecular formula C57H49N3OSi+2 and a molecular weight of 820.13 g/mol. Its IUPAC name is [22-(2,5-diphenylphenyl)-8'-methyl-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: [22-(2,5-diphenylphenyl)-8'-methyl-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: 167355788
• Molecular Formula: C57H49N3OSi+2
• Molecular Weight: 820.13 g/mol
• Exact Mass: 819.36
• IUPAC Name: [22-(2,5-diphenylphenyl)-8'-methyl-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: Cc1ccc2c(c1)C1(c3ccc4c(oc5ccccc54)c3-c3n(-c4cc(-c5ccccc5)ccc4-c4ccccc4)c4ccccc4[n+]31)[n+]1cc([Si](C)(C)C)c(CC(C)C)cc1-2
• InChI: InChI=1S/C57H49N3OSi/c1-36(2)31-41-34-50-45-27-25-37(3)32-47(45)57(58(50)35-53(41)62(4,5)6)46-30-29-44-43-21-13-16-24-52(43)61-55(44)54(46)56-59(48-22-14-15-23-49(48)60(56)57)51-33-40(38-17-9-7-10-18-38)26-28-42(51)39-19-11-8-12-20-39/h7-30,32-36H,31H2,1-6H3/q+2
• InChIKey: BDZKJGXBEBZVJA-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.13
LogP ≤ 5	12.75
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 [22-(2,5-diphenylphenyl)-8'-methyl-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 [22-(2,5-diphenylphenyl)-8'-methyl-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 167355788) is [22-(2,5-diphenylphenyl)-8'-methyl-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 [22-(2,5-diphenylphenyl)-8'-methyl-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 [22-(2,5-diphenylphenyl)-8'-methyl-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 Cc1ccc2c(c1)C1(c3ccc4c(oc5ccccc54)c3-c3n(-c4cc(-c5ccccc5)ccc4-c4ccccc4)c4ccccc4[n+]31)[n+]1cc([Si](C)(C)C)c(CC(C)C)cc1-2.

What is the InChIKey of [22-(2,5-diphenylphenyl)-8'-methyl-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 BDZKJGXBEBZVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49N3OSi/c1-36(2)31-41-34-50-45-27-25-37(3)32-47(45)57(58(50)35-53(41)62(4,5)6)46-30-29-44-43-21-13-16-24-52(43)61-55(44)54(46)56-59(48-22-14-15-23-49(48)60(56)57)51-33-40(38-17-9-7-10-18-38)26-28-42(51)39-19-11-8-12-20-39/h7-30,32-36H,31H2,1-6H3/q+2.

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

[22-(2,5-diphenylphenyl)-8'-methyl-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 820.13 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [22-(2,5-diphenylphenyl)-8'-methyl-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 167355788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).