[10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C49H48FN3OSi+2 — CID 167355016

About [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355016) has the molecular formula C49H48FN3OSi+2 and a molecular weight of 742.03 g/mol. Its IUPAC name is [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• PubChem CID: 167355016
• Molecular Formula: C49H48FN3OSi+2
• Molecular Weight: 742.03 g/mol
• Exact Mass: 741.35
• IUPAC Name: [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• SMILES: Cc1ccc(-c2ccc3oc4c5c(ccc4c3c2)C2(c3cc(C)cc(F)c3-c3cc(CC(C)C)c([Si](C)(C)C)c[n+]32)n2c-5[n+](C(C)C)c3ccccc32)cc1
• InChI: InChI=1S/C49H48FN3OSi/c1-28(2)22-34-26-42-45-38(23-31(6)24-39(45)50)49(51(42)27-44(34)55(7,8)9)37-20-19-35-36-25-33(32-16-14-30(5)15-17-32)18-21-43(36)54-47(35)46(37)48-52(29(3)4)40-12-10-11-13-41(40)53(48)49/h10-21,23-29H,22H2,1-9H3/q+2
• InChIKey: VYIHABBNEBSXQA-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.03
LogP ≤ 5	11.12
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 [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The IUPAC name of [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355016) is [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

What is the SMILES notation for [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The canonical SMILES for [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is Cc1ccc(-c2ccc3oc4c5c(ccc4c3c2)C2(c3cc(C)cc(F)c3-c3cc(CC(C)C)c([Si](C)(C)C)c[n+]32)n2c-5[n+](C(C)C)c3ccccc32)cc1.

What is the InChIKey of [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The InChIKey is VYIHABBNEBSXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48FN3OSi/c1-28(2)22-34-26-42-45-38(23-31(6)24-39(45)50)49(51(42)27-44(34)55(7,8)9)37-20-19-35-36-25-33(32-16-14-30(5)15-17-32)18-21-43(36)54-47(35)46(37)48-52(29(3)4)40-12-10-11-13-41(40)53(48)49/h10-21,23-29H,22H2,1-9H3/q+2.

What are the key properties of [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

[10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 742.03 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10'-fluoro-8'-methyl-7-(4-methylphenyl)-2'-(2-methylpropyl)-22-propan-2-ylspiro[3-oxa-15-aza-22-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).