trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane

C54H45N3OSi+2 — CID 167355823

About trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane

trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane (PubChem CID 167355823) has the molecular formula C54H45N3OSi+2 and a molecular weight of 780.06 g/mol. Its IUPAC name is trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane.

Molecular Properties

• Compound Name: trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
• PubChem CID: 167355823
• Molecular Formula: C54H45N3OSi+2
• Molecular Weight: 780.06 g/mol
• Exact Mass: 779.33
• IUPAC Name: trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
• SMILES: CC(C)Cc1cc2[n+](cc1[Si](C)(C)C)C1(c3ccccc3-2)c2ccc3c(oc4ccccc43)c2-c2n(-c3ccc(-c4ccccc4)cc3)c3cc4ccccc4cc3[n+]21
• InChI: InChI=1S/C54H45N3OSi/c1-34(2)29-39-32-46-43-20-11-13-21-44(43)54(55(46)33-50(39)59(3,4)5)45-28-27-42-41-19-12-14-22-49(41)58-52(42)51(45)53-56(40-25-23-36(24-26-40)35-15-7-6-8-16-35)47-30-37-17-9-10-18-38(37)31-48(47)57(53)54/h6-28,30-34H,29H2,1-5H3/q+2
• InChIKey: JYFZUGXFYVTTRW-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.06
LogP ≤ 5	11.93
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 trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane?

The IUPAC name of trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane (CID 167355823) is trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane.

What is the SMILES notation for trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane?

The canonical SMILES for trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane is CC(C)Cc1cc2[n+](cc1[Si](C)(C)C)C1(c3ccccc3-2)c2ccc3c(oc4ccccc43)c2-c2n(-c3ccc(-c4ccccc4)cc3)c3cc4ccccc4cc3[n+]21.

What is the InChIKey of trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane?

The InChIKey is JYFZUGXFYVTTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N3OSi/c1-34(2)29-39-32-46-43-20-11-13-21-44(43)54(55(46)33-50(39)59(3,4)5)45-28-27-42-41-19-12-14-22-49(41)58-52(42)51(45)53-56(40-25-23-36(24-26-40)35-15-7-6-8-16-35)47-30-37-17-9-10-18-38(37)31-48(47)57(53)54/h6-28,30-34H,29H2,1-5H3/q+2.

What are the key properties of trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane?

trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane has a molecular weight of 780.06 g/mol, XLogP of 11.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2'-(2-methylpropyl)-27-(4-phenylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,25-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane is sourced from PubChem (CID 167355823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).