[22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C46H42FN3OSi+2 — CID 167355209

IUPAC[22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCC[n+]1c2n(c3ccccc31)C1(c3ccccc3-c3cc(CC(C)C)c([Si](C)(C)C)c[n+]31)c1cc3oc4cc(-c5cccc(F)c5)ccc4c3cc1-2
InChIInChI=1S/C46H42FN3OSi/c1-7-48-39-17-10-11-18-40(39)50-45(48)36-25-35-33-20-19-30(29-13-12-14-32(47)22-29)24-42(33)51-43(35)26-38(36)46(50)37-16-9-8-15-34(37)41-23-31(21-28(2)3)44(27-49(41)46)52(4,5)6/h8-20,22-28H,7,21H2,1-6H3/q+2
InChIKeyIFTUXOHSUGUCLK-UHFFFAOYSA-N
MW699.95 g/mol
LogP9.94
Rot. Bonds5

About [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355209) has the molecular formula C46H42FN3OSi+2 and a molecular weight of 699.95 g/mol. Its IUPAC name is [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(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[22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
PubChem CID167355209
Molecular FormulaC46H42FN3OSi+2
Molecular Weight699.95 g/mol
Exact Mass699.31
IUPAC Name[22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCC[n+]1c2n(c3ccccc31)C1(c3ccccc3-c3cc(CC(C)C)c([Si](C)(C)C)c[n+]31)c1cc3oc4cc(-c5cccc(F)c5)ccc4c3cc1-2
InChIInChI=1S/C46H42FN3OSi/c1-7-48-39-17-10-11-18-40(39)50-45(48)36-25-35-33-20-19-30(29-13-12-14-32(47)22-29)24-42(33)51-43(35)26-38(36)46(50)37-16-9-8-15-34(37)41-23-31(21-28(2)3)44(27-49(41)46)52(4,5)6/h8-20,22-28H,7,21H2,1-6H3/q+2
InChIKeyIFTUXOHSUGUCLK-UHFFFAOYSA-N
XLogP9.94
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.95
LogP ≤ 59.94
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-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane with MolForge

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Related Compounds

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CID 9847240
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;iridium
CID 59358466
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;platinum
CID 59359359
2-[5-[(2-Butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile
CID 67880830
(5S)-5-[2-(6-fluoro-2-phenyl-1-benzofuran-5-yl)ethyl]-5H-imidazo[5,1-a]isoindole
CID 142300341
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(7-Fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
CID 147054538
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147061718
2-(7-Fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-phenylimidazol-1-ium
CID 147064190
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 147101258
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 147196961
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 147400902

Frequently Asked Questions

What is the IUPAC name of [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(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 [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355209) is [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(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 [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(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 [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is CC[n+]1c2n(c3ccccc31)C1(c3ccccc3-c3cc(CC(C)C)c([Si](C)(C)C)c[n+]31)c1cc3oc4cc(-c5cccc(F)c5)ccc4c3cc1-2.
What is the InChIKey of [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The InChIKey is IFTUXOHSUGUCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42FN3OSi/c1-7-48-39-17-10-11-18-40(39)50-45(48)36-25-35-33-20-19-30(29-13-12-14-32(47)22-29)24-42(33)51-43(35)26-38(36)46(50)37-16-9-8-15-34(37)41-23-31(21-28(2)3)44(27-49(41)46)52(4,5)6/h8-20,22-28H,7,21H2,1-6H3/q+2.
What are the key properties of [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16,18,20,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
[22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(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 699.95 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [22-ethyl-7-(3-fluorophenyl)-2'-(2-methylpropyl)spiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(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 167355209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).