[8'-tert-butyl-22-[2,6-di(propan-2-yl)phenyl]-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

C54H59N3OSi+2 — CID 167355430

About [8'-tert-butyl-22-[2,6-di(propan-2-yl)phenyl]-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-[2,6-di(propan-2-yl)phenyl]-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 167355430) has the molecular formula C54H59N3OSi+2 and a molecular weight of 794.17 g/mol. Its IUPAC name is [8'-tert-butyl-22-[2,6-di(propan-2-yl)phenyl]-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-[2,6-di(propan-2-yl)phenyl]-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: 167355430
• Molecular Formula: C54H59N3OSi+2
• Molecular Weight: 794.17 g/mol
• Exact Mass: 793.44
• IUPAC Name: [8'-tert-butyl-22-[2,6-di(propan-2-yl)phenyl]-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(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]21
• InChI: InChI=1S/C54H59N3OSi/c1-32(2)28-35-29-46-41-25-24-36(53(7,8)9)30-43(41)54(55(46)31-48(35)59(10,11)12)42-27-26-40-39-18-13-16-23-47(39)58-51(40)49(42)52-56(44-21-14-15-22-45(44)57(52)54)50-37(33(3)4)19-17-20-38(50)34(5)6/h13-27,29-34H,28H2,1-12H3/q+2
• InChIKey: KNNXKZDZTCBIHP-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.17
LogP ≤ 5	12.65
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-[2,6-di(propan-2-yl)phenyl]-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-[2,6-di(propan-2-yl)phenyl]-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 167355430) is [8'-tert-butyl-22-[2,6-di(propan-2-yl)phenyl]-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-[2,6-di(propan-2-yl)phenyl]-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-[2,6-di(propan-2-yl)phenyl]-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(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]21.

What is the InChIKey of [8'-tert-butyl-22-[2,6-di(propan-2-yl)phenyl]-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 KNNXKZDZTCBIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59N3OSi/c1-32(2)28-35-29-46-41-25-24-36(53(7,8)9)30-43(41)54(55(46)31-48(35)59(10,11)12)42-27-26-40-39-18-13-16-23-47(39)58-51(40)49(42)52-56(44-21-14-15-22-45(44)57(52)54)50-37(33(3)4)19-17-20-38(50)34(5)6/h13-27,29-34H,28H2,1-12H3/q+2.

What are the key properties of [8'-tert-butyl-22-[2,6-di(propan-2-yl)phenyl]-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-[2,6-di(propan-2-yl)phenyl]-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 794.17 g/mol, XLogP of 12.65, 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-[2,6-di(propan-2-yl)phenyl]-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 167355430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).