[22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C66H50FN3OSi+2 — CID 167355495

About [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355495) has the molecular formula C66H50FN3OSi+2 and a molecular weight of 948.23 g/mol. Its IUPAC name is [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• PubChem CID: 167355495
• Molecular Formula: C66H50FN3OSi+2
• Molecular Weight: 948.23 g/mol
• Exact Mass: 947.37
• IUPAC Name: [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• SMILES: Cc1ccc(-c2ccc3oc4c5c(ccc4c3c2)C2(c3cc(-c4ccccc4)ccc3-c3cc(C)c([Si](C)(C)C)c[n+]32)[n+]2c-5n(-c3cc(-c4ccccc4)ccc3-c3ccccc3)c3c(F)cccc32)cc1
• InChI: InChI=1S/C66H50FN3OSi/c1-41-24-26-45(27-25-41)47-30-35-60-53(37-47)51-33-34-54-62(64(51)71-60)65-69(59-39-49(44-18-11-7-12-19-44)28-31-50(59)46-20-13-8-14-21-46)63-56(67)22-15-23-57(63)70(65)66(54)55-38-48(43-16-9-6-10-17-43)29-32-52(55)58-36-42(2)61(40-68(58)66)72(3,4)5/h6-40H,1-5H3/q+2
• InChIKey: LWLBQSNTOARZDX-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.23
LogP ≤ 5	15.33
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)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The IUPAC name of [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355495) is [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

What is the SMILES notation for [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The canonical SMILES for [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is Cc1ccc(-c2ccc3oc4c5c(ccc4c3c2)C2(c3cc(-c4ccccc4)ccc3-c3cc(C)c([Si](C)(C)C)c[n+]32)[n+]2c-5n(-c3cc(-c4ccccc4)ccc3-c3ccccc3)c3c(F)cccc32)cc1.

What is the InChIKey of [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The InChIKey is LWLBQSNTOARZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50FN3OSi/c1-41-24-26-45(27-25-41)47-30-35-60-53(37-47)51-33-34-54-62(64(51)71-60)65-69(59-39-49(44-18-11-7-12-19-44)28-31-50(59)46-20-13-8-14-21-46)63-56(67)22-15-23-57(63)70(65)66(54)55-38-48(43-16-9-6-10-17-43)29-32-52(55)58-36-42(2)61(40-68(58)66)72(3,4)5/h6-40H,1-5H3/q+2.

What are the key properties of [22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

[22-(2,5-diphenylphenyl)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 948.23 g/mol, XLogP of 15.33, 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)-20-fluoro-2'-methyl-7-(4-methylphenyl)-8'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16(21),17,19-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).