[22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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

C54H51N3OSi+2 — CID 167355566

About [22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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 167355566) has the molecular formula C54H51N3OSi+2 and a molecular weight of 786.11 g/mol. Its IUPAC name is [22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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: 167355566
• Molecular Formula: C54H51N3OSi+2
• Molecular Weight: 786.11 g/mol
• Exact Mass: 785.38
• IUPAC Name: [22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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(-c4c(C)cc(-c5ccccc5)cc4C)c4ccccc4[n+]31)[n+]1cc([Si](C)(C)C)c(CC(C)(C)C)cc1-2
• InChI: InChI=1S/C54H51N3OSi/c1-33-23-24-41-43(27-33)54(55-32-48(59(7,8)9)38(30-46(41)55)31-53(4,5)6)42-26-25-40-39-19-13-16-22-47(39)58-51(40)49(42)52-56(44-20-14-15-21-45(44)57(52)54)50-34(2)28-37(29-35(50)3)36-17-11-10-12-18-36/h10-30,32H,31H2,1-9H3/q+2
• InChIKey: PAVDPCKLRNGMFO-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.11
LogP ≤ 5	12.09
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-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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 167355566) is [22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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(-c4c(C)cc(-c5ccccc5)cc4C)c4ccccc4[n+]31)[n+]1cc([Si](C)(C)C)c(CC(C)(C)C)cc1-2.

What is the InChIKey of [22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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 PAVDPCKLRNGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51N3OSi/c1-33-23-24-41-43(27-33)54(55-32-48(59(7,8)9)38(30-46(41)55)31-53(4,5)6)42-26-25-40-39-19-13-16-22-47(39)58-51(40)49(42)52-56(44-20-14-15-21-45(44)57(52)54)50-34(2)28-37(29-35(50)3)36-17-11-10-12-18-36/h10-30,32H,31H2,1-9H3/q+2.

What are the key properties of [22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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 786.11 g/mol, XLogP of 12.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [22-(2,6-dimethyl-4-phenylphenyl)-2'-(2,2-dimethylpropyl)-8'-methylspiro[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 167355566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).