[22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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

C55H42FN3O2Si+2 — CID 167355673

IUPAC[22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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(-c2cc3c(c4oc5ccccc5c24)-c2n(-c4cccc5c4oc4ccccc45)c4ccccc4[n+]2C32c3ccc(C)c(F)c3-c3cc(C)c([Si](C)(C)C)c[n+]32)cc1
InChIInChI=1S/C55H42FN3O2Si/c1-31-22-25-34(26-23-31)38-29-40-50(53-48(38)37-15-8-12-21-46(37)61-53)54-58(43-19-13-16-36-35-14-7-11-20-45(35)60-52(36)43)41-17-9-10-18-42(41)59(54)55(40)39-27-24-32(2)51(56)49(39)44-28-33(3)47(30-57(44)55)62(4,5)6/h7-30H,1-6H3/q+2
InChIKeyFRBHSHVMKNADKT-UHFFFAOYSA-N
MW824.04 g/mol
LogP12.54
Rot. Bonds3

About [22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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 167355673) has the molecular formula C55H42FN3O2Si+2 and a molecular weight of 824.04 g/mol. Its IUPAC name is [22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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 CID167355673
Molecular FormulaC55H42FN3O2Si+2
Molecular Weight824.04 g/mol
Exact Mass823.30
IUPAC Name[22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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(-c2cc3c(c4oc5ccccc5c24)-c2n(-c4cccc5c4oc4ccccc45)c4ccccc4[n+]2C32c3ccc(C)c(F)c3-c3cc(C)c([Si](C)(C)C)c[n+]32)cc1
InChIInChI=1S/C55H42FN3O2Si/c1-31-22-25-34(26-23-31)38-29-40-50(53-48(38)37-15-8-12-21-46(37)61-53)54-58(43-19-13-16-36-35-14-7-11-20-45(35)60-52(36)43)41-17-9-10-18-42(41)59(54)55(40)39-27-24-32(2)51(56)49(39)44-28-33(3)47(30-57(44)55)62(4,5)6/h7-30H,1-6H3/q+2
InChIKeyFRBHSHVMKNADKT-UHFFFAOYSA-N
XLogP12.54
TPSA38.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.04
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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

3-[2,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)pyridin-4-yl]-5-(trifluoromethyl)benzonitrile
CID 146393977
12-[5-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[2,3-a]carbazole
CID 146394099
12-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 155159490
10-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-10,15-diazaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16,18,20,22(26),23-dodecaene
CID 155159998
5-Carbazol-9-yl-11-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-12-phenylindolo[2,3-a]carbazole
CID 155160150
23-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 155160160
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 156658655
1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658793
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 156659082
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659744
1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156660200
[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156669437

Frequently Asked Questions

What is the IUPAC name of [22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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 167355673) is [22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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(-c2cc3c(c4oc5ccccc5c24)-c2n(-c4cccc5c4oc4ccccc45)c4ccccc4[n+]2C32c3ccc(C)c(F)c3-c3cc(C)c([Si](C)(C)C)c[n+]32)cc1.
What is the InChIKey of [22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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 FRBHSHVMKNADKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42FN3O2Si/c1-31-22-25-34(26-23-31)38-29-40-50(53-48(38)37-15-8-12-21-46(37)61-53)54-58(43-19-13-16-36-35-14-7-11-20-45(35)60-52(36)43)41-17-9-10-18-42(41)59(54)55(40)39-27-24-32(2)51(56)49(39)44-28-33(3)47(30-57(44)55)62(4,5)6/h7-30H,1-6H3/q+2.
What are the key properties of [22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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 824.04 g/mol, XLogP of 12.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [22-dibenzofuran-4-yl-10'-fluoro-2',9'-dimethyl-11-(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 167355673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).