[6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C58H58FN3SSi+2 — CID 174073874

IUPAC[6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(CCc2ccc3c(sc4ccccc43)c2-c2n(-c3c(C)cc(-c4ccc(F)cc4)cc3C)c3ccccc3[n+]2C)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C58H58FN3SSi/c1-10-49-46(44-17-11-12-18-45(44)52-34-42(31-36(2)3)54(35-61(49)52)64(7,8)9)29-25-40-26-30-48-47-19-13-16-22-53(47)63-57(48)55(40)58-60(6)50-20-14-15-21-51(50)62(58)56-37(4)32-41(33-38(56)5)39-23-27-43(59)28-24-39/h10-24,26-28,30,32-36,46,49H,1,25,29,31H2,2-9H3/q+2
InChIKeyMGGUHARZJPWMIX-UHFFFAOYSA-N
MW876.27 g/mol
LogP14.07
Rot. Bonds10

About [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174073874) has the molecular formula C58H58FN3SSi+2 and a molecular weight of 876.27 g/mol. Its IUPAC name is [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
PubChem CID174073874
Molecular FormulaC58H58FN3SSi+2
Molecular Weight876.27 g/mol
Exact Mass875.41
IUPAC Name[6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(CCc2ccc3c(sc4ccccc43)c2-c2n(-c3c(C)cc(-c4ccc(F)cc4)cc3C)c3ccccc3[n+]2C)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C58H58FN3SSi/c1-10-49-46(44-17-11-12-18-45(44)52-34-42(31-36(2)3)54(35-61(49)52)64(7,8)9)29-25-40-26-30-48-47-19-13-16-22-53(47)63-57(48)55(40)58-60(6)50-20-14-15-21-51(50)62(58)56-37(4)32-41(33-38(56)5)39-23-27-43(59)28-24-39/h10-24,26-28,30,32-36,46,49H,1,25,29,31H2,2-9H3/q+2
InChIKeyMGGUHARZJPWMIX-UHFFFAOYSA-N
XLogP14.07
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.27
LogP ≤ 514.07
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 [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The IUPAC name of [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174073874) is [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The canonical SMILES for [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CC1C(CCc2ccc3c(sc4ccccc43)c2-c2n(-c3c(C)cc(-c4ccc(F)cc4)cc3C)c3ccccc3[n+]2C)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21.
What is the InChIKey of [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The InChIKey is MGGUHARZJPWMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58FN3SSi/c1-10-49-46(44-17-11-12-18-45(44)52-34-42(31-36(2)3)54(35-61(49)52)64(7,8)9)29-25-40-26-30-48-47-19-13-16-22-53(47)63-57(48)55(40)58-60(6)50-20-14-15-21-51(50)62(58)56-37(4)32-41(33-38(56)5)39-23-27-43(59)28-24-39/h10-24,26-28,30,32-36,46,49H,1,25,29,31H2,2-9H3/q+2.
What are the key properties of [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
[6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 876.27 g/mol, XLogP of 14.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethenyl-7-[2-[4-[1-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-methylbenzimidazol-3-ium-2-yl]dibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174073874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).