[7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C55H50FN3SSi+2 — CID 174080191

IUPAC[7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CCC1C(C2c3ccc4c(sc5cccc(-c6ccc(F)cc6)c54)c3-c3n(-c4ccc(C(C)(C)C)cc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C55H50FN3SSi/c1-8-14-47-50(41-16-10-9-15-40(41)44-32-29-38(33-57(44)47)61(5,6)7)52-42-30-31-43-49-39(34-21-25-36(56)26-22-34)17-13-20-48(49)60-53(43)51(42)54-58(45-18-11-12-19-46(45)59(52)54)37-27-23-35(24-28-37)55(2,3)4/h8-13,15-33,47,50,52H,1,14H2,2-7H3/q+2
InChIKeyZPHWFNXPVKLJAD-UHFFFAOYSA-N
MW832.18 g/mol
LogP13.37
Rot. Bonds6

About [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174080191) has the molecular formula C55H50FN3SSi+2 and a molecular weight of 832.18 g/mol. Its IUPAC name is [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
PubChem CID174080191
Molecular FormulaC55H50FN3SSi+2
Molecular Weight832.18 g/mol
Exact Mass831.35
IUPAC Name[7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CCC1C(C2c3ccc4c(sc5cccc(-c6ccc(F)cc6)c54)c3-c3n(-c4ccc(C(C)(C)C)cc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C55H50FN3SSi/c1-8-14-47-50(41-16-10-9-15-40(41)44-32-29-38(33-57(44)47)61(5,6)7)52-42-30-31-43-49-39(34-21-25-36(56)26-22-34)17-13-20-48(49)60-53(43)51(42)54-58(45-18-11-12-19-46(45)59(52)54)37-27-23-35(24-28-37)55(2,3)4/h8-13,15-33,47,50,52H,1,14H2,2-7H3/q+2
InChIKeyZPHWFNXPVKLJAD-UHFFFAOYSA-N
XLogP13.37
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.18
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The IUPAC name of [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174080191) is [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The canonical SMILES for [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CCC1C(C2c3ccc4c(sc5cccc(-c6ccc(F)cc6)c54)c3-c3n(-c4ccc(C(C)(C)C)cc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21.
What is the InChIKey of [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The InChIKey is ZPHWFNXPVKLJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50FN3SSi/c1-8-14-47-50(41-16-10-9-15-40(41)44-32-29-38(33-57(44)47)61(5,6)7)52-42-30-31-43-49-39(34-21-25-36(56)26-22-34)17-13-20-48(49)60-53(43)51(42)54-58(45-18-11-12-19-46(45)59(52)54)37-27-23-35(24-28-37)55(2,3)4/h8-13,15-33,47,50,52H,1,14H2,2-7H3/q+2.
What are the key properties of [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
[7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 832.18 g/mol, XLogP of 13.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[22-(4-tert-butylphenyl)-8-(4-fluorophenyl)-3-thia-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-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174080191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).