[22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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

C52H46FN3OSi+2 — CID 167355112

IUPAC[22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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
SMILESCc1ccc(-c2cccc3oc4c5c(ccc4c23)C2(c3cc(F)ccc3-c3cc(C)c([Si](C)(C)C)c[n+]32)[n+]2c-5n(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1
InChIInChI=1S/C52H46FN3OSi/c1-31-16-18-33(19-17-31)37-12-11-15-45-47(37)39-26-27-40-48(49(39)57-45)50-55(36-23-20-34(21-24-36)51(3,4)5)42-13-9-10-14-43(42)56(50)52(40)41-29-35(53)22-25-38(41)44-28-32(2)46(30-54(44)52)58(6,7)8/h9-30H,1-8H3/q+2
InChIKeyUBLBTEVPLPTKIV-UHFFFAOYSA-N
MW776.04 g/mol
LogP11.63
Rot. Bonds3

About [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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

[22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 167355112) has the molecular formula C52H46FN3OSi+2 and a molecular weight of 776.04 g/mol. Its IUPAC name is [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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[22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 CID167355112
Molecular FormulaC52H46FN3OSi+2
Molecular Weight776.04 g/mol
Exact Mass775.34
IUPAC Name[22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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
SMILESCc1ccc(-c2cccc3oc4c5c(ccc4c23)C2(c3cc(F)ccc3-c3cc(C)c([Si](C)(C)C)c[n+]32)[n+]2c-5n(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1
InChIInChI=1S/C52H46FN3OSi/c1-31-16-18-33(19-17-31)37-12-11-15-45-47(37)39-26-27-40-48(49(39)57-45)50-55(36-23-20-34(21-24-36)51(3,4)5)42-13-9-10-14-43(42)56(50)52(40)41-29-35(53)22-25-38(41)44-28-32(2)46(30-54(44)52)58(6,7)8/h9-30H,1-8H3/q+2
InChIKeyUBLBTEVPLPTKIV-UHFFFAOYSA-N
XLogP11.63
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 with MolForge

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Related Compounds

2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147061718
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 147101258
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 147400902
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147917757
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 148204908
2-(7,9-Difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 148531447
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 148651372
2-(7,9-Difluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 148985886
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 149027843
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 149310364
2-(7-Fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 149339772

Frequently Asked Questions

What is the IUPAC name of [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 167355112) is [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 Cc1ccc(-c2cccc3oc4c5c(ccc4c23)C2(c3cc(F)ccc3-c3cc(C)c([Si](C)(C)C)c[n+]32)[n+]2c-5n(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1.
What is the InChIKey of [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 UBLBTEVPLPTKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46FN3OSi/c1-31-16-18-33(19-17-31)37-12-11-15-45-47(37)39-26-27-40-48(49(39)57-45)50-55(36-23-20-34(21-24-36)51(3,4)5)42-13-9-10-14-43(42)56(50)52(40)41-29-35(53)22-25-38(41)44-28-32(2)46(30-54(44)52)58(6,7)8/h9-30H,1-8H3/q+2.
What are the key properties of [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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?
[22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 776.04 g/mol, XLogP of 11.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [22-(4-tert-butylphenyl)-8'-fluoro-2'-methyl-8-(4-methylphenyl)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 167355112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).