[7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C52H55FN4SSi+2 — CID 174073872

IUPAC[7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(CCc2cc(C)c3c(sc4cc(F)ccc43)c2-c2n(-c3cc(C)nc(C)c3)c3ccccc3[n+]2C)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C52H55FN4SSi/c1-11-43-41(39-16-12-13-17-40(39)46-28-36(24-31(2)3)48(30-56(43)46)59(8,9)10)22-20-35-25-32(4)49-42-23-21-37(53)29-47(42)58-51(49)50(35)52-55(7)44-18-14-15-19-45(44)57(52)38-26-33(5)54-34(6)27-38/h11-19,21,23,25-31,41,43H,1,20,22,24H2,2-10H3/q+2
InChIKeyRLZFSGDHEBRTJF-UHFFFAOYSA-N
MW815.19 g/mol
LogP12.10
Rot. Bonds9

About [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174073872) has the molecular formula C52H55FN4SSi+2 and a molecular weight of 815.19 g/mol. Its IUPAC name is [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
PubChem CID174073872
Molecular FormulaC52H55FN4SSi+2
Molecular Weight815.19 g/mol
Exact Mass814.39
IUPAC Name[7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(CCc2cc(C)c3c(sc4cc(F)ccc43)c2-c2n(-c3cc(C)nc(C)c3)c3ccccc3[n+]2C)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C52H55FN4SSi/c1-11-43-41(39-16-12-13-17-40(39)46-28-36(24-31(2)3)48(30-56(43)46)59(8,9)10)22-20-35-25-32(4)49-42-23-21-37(53)29-47(42)58-51(49)50(35)52-55(7)44-18-14-15-19-45(44)57(52)38-26-33(5)54-34(6)27-38/h11-19,21,23,25-31,41,43H,1,20,22,24H2,2-10H3/q+2
InChIKeyRLZFSGDHEBRTJF-UHFFFAOYSA-N
XLogP12.10
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.19
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The IUPAC name of [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174073872) is [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The canonical SMILES for [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CC1C(CCc2cc(C)c3c(sc4cc(F)ccc43)c2-c2n(-c3cc(C)nc(C)c3)c3ccccc3[n+]2C)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21.
What is the InChIKey of [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The InChIKey is RLZFSGDHEBRTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55FN4SSi/c1-11-43-41(39-16-12-13-17-40(39)46-28-36(24-31(2)3)48(30-56(43)46)59(8,9)10)22-20-35-25-32(4)49-42-23-21-37(53)29-47(42)58-51(49)50(35)52-55(7)44-18-14-15-19-45(44)57(52)38-26-33(5)54-34(6)27-38/h11-19,21,23,25-31,41,43H,1,20,22,24H2,2-10H3/q+2.
What are the key properties of [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
[7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 815.19 g/mol, XLogP of 12.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[4-[1-(2,6-dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174073872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).