[6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C56H62FN3SSi+2 — CID 174073871

IUPAC[6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(CCc2cc(F)c3c(sc4cc(C(C)C)ccc43)c2-c2n(-c3c(C)cc(C)cc3C)c3ccccc3[n+]2C)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C56H62FN3SSi/c1-13-46-43(41-18-14-15-19-42(41)49-30-40(26-33(2)3)51(32-59(46)49)62(10,11)12)24-23-39-29-45(57)53-44-25-22-38(34(4)5)31-50(44)61-55(53)52(39)56-58(9)47-20-16-17-21-48(47)60(56)54-36(7)27-35(6)28-37(54)8/h13-22,25,27-34,43,46H,1,23-24,26H2,2-12H3/q+2
InChIKeyPNGHPFCKCWUOMP-UHFFFAOYSA-N
MW856.28 g/mol
LogP13.83
Rot. Bonds10

About [6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174073871) has the molecular formula C56H62FN3SSi+2 and a molecular weight of 856.28 g/mol. Its IUPAC name is [6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
PubChem CID174073871
Molecular FormulaC56H62FN3SSi+2
Molecular Weight856.28 g/mol
Exact Mass855.44
IUPAC Name[6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(CCc2cc(F)c3c(sc4cc(C(C)C)ccc43)c2-c2n(-c3c(C)cc(C)cc3C)c3ccccc3[n+]2C)c2ccccc2-c2cc(CC(C)C)c([Si](C)(C)C)c[n+]21
InChIInChI=1S/C56H62FN3SSi/c1-13-46-43(41-18-14-15-19-42(41)49-30-40(26-33(2)3)51(32-59(46)49)62(10,11)12)24-23-39-29-45(57)53-44-25-22-38(34(4)5)31-50(44)61-55(53)52(39)56-58(9)47-20-16-17-21-48(47)60(56)54-36(7)27-35(6)28-37(54)8/h13-22,25,27-34,43,46H,1,23-24,26H2,2-12H3/q+2
InChIKeyPNGHPFCKCWUOMP-UHFFFAOYSA-N
XLogP13.83
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.28
LogP ≤ 513.83
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-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The IUPAC name of [6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174073871) is [6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-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-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The canonical SMILES for [6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CC1C(CCc2cc(F)c3c(sc4cc(C(C)C)ccc43)c2-c2n(-c3c(C)cc(C)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-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The InChIKey is PNGHPFCKCWUOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62FN3SSi/c1-13-46-43(41-18-14-15-19-42(41)49-30-40(26-33(2)3)51(32-59(46)49)62(10,11)12)24-23-39-29-45(57)53-44-25-22-38(34(4)5)31-50(44)61-55(53)52(39)56-58(9)47-20-16-17-21-48(47)60(56)54-36(7)27-35(6)28-37(54)8/h13-22,25,27-34,43,46H,1,23-24,26H2,2-12H3/q+2.
What are the key properties of [6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
[6-ethenyl-7-[2-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 856.28 g/mol, XLogP of 13.83, 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-[1-fluoro-4-[1-methyl-3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-2-yl]-7-propan-2-yldibenzothiophen-3-yl]ethyl]-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174073871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).