[7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C51H41F2N3SSi+2 — CID 174073880

IUPAC[7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(C2Cc3ccc4c(sc5cc(-c6c(F)cccc6F)ccc54)c3-c3n(-c4ccccc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C51H41F2N3SSi/c1-5-41-49(37-17-10-9-16-35(37)42-27-24-34(30-54(41)42)58(2,3)4)45-28-31-23-26-38-36-25-22-32(47-39(52)18-13-19-40(47)53)29-46(36)57-50(38)48(31)51-55(33-14-7-6-8-15-33)43-20-11-12-21-44(43)56(45)51/h5-27,29-30,41,45,49H,1,28H2,2-4H3/q+2
InChIKeyUMRMSGFNPWZYBY-UHFFFAOYSA-N
MW794.06 g/mol
LogP12.02
Rot. Bonds5

About [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174073880) has the molecular formula C51H41F2N3SSi+2 and a molecular weight of 794.06 g/mol. Its IUPAC name is [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
PubChem CID174073880
Molecular FormulaC51H41F2N3SSi+2
Molecular Weight794.06 g/mol
Exact Mass793.27
IUPAC Name[7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(C2Cc3ccc4c(sc5cc(-c6c(F)cccc6F)ccc54)c3-c3n(-c4ccccc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C51H41F2N3SSi/c1-5-41-49(37-17-10-9-16-35(37)42-27-24-34(30-54(41)42)58(2,3)4)45-28-31-23-26-38-36-25-22-32(47-39(52)18-13-19-40(47)53)29-46(36)57-50(38)48(31)51-55(33-14-7-6-8-15-33)43-20-11-12-21-44(43)56(45)51/h5-27,29-30,41,45,49H,1,28H2,2-4H3/q+2
InChIKeyUMRMSGFNPWZYBY-UHFFFAOYSA-N
XLogP12.02
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.06
LogP ≤ 512.02
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-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The IUPAC name of [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174073880) is [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The canonical SMILES for [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CC1C(C2Cc3ccc4c(sc5cc(-c6c(F)cccc6F)ccc54)c3-c3n(-c4ccccc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21.
What is the InChIKey of [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The InChIKey is UMRMSGFNPWZYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41F2N3SSi/c1-5-41-49(37-17-10-9-16-35(37)42-27-24-34(30-54(41)42)58(2,3)4)45-28-31-23-26-38-36-25-22-32(47-39(52)18-13-19-40(47)53)29-46(36)57-50(38)48(31)51-55(33-14-7-6-8-15-33)43-20-11-12-21-44(43)56(45)51/h5-27,29-30,41,45,49H,1,28H2,2-4H3/q+2.
What are the key properties of [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
[7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 794.06 g/mol, XLogP of 12.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[20-(2,6-difluorophenyl)-3-phenyl-23-thia-3-aza-10-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,14,16(24),17(22),18,20-decaen-11-yl]-6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174073880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).