[6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C64H62FN3SSi+2 — CID 174073884

IUPAC[6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(CCc2ccc3c(sc4cc(-c5ccc(F)cc5)ccc43)c2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]2C)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C64H62FN3SSi/c1-10-56-51(49-20-14-15-21-50(49)57-35-31-48(39-67(56)57)70(7,8)9)32-26-44-27-34-53-52-33-28-45(43-24-29-47(65)30-25-43)38-60(52)69-63(53)61(44)64-66(6)58-22-16-17-23-59(58)68(64)62-54(40(2)3)36-46(37-55(62)41(4)5)42-18-12-11-13-19-42/h10-25,27-31,33-41,51,56H,1,26,32H2,2-9H3/q+2
InChIKeyUMDOODBVNAFLGO-UHFFFAOYSA-N
MW952.37 g/mol
LogP16.17
Rot. Bonds11

About [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174073884) has the molecular formula C64H62FN3SSi+2 and a molecular weight of 952.37 g/mol. Its IUPAC name is [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
PubChem CID174073884
Molecular FormulaC64H62FN3SSi+2
Molecular Weight952.37 g/mol
Exact Mass951.44
IUPAC Name[6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CC1C(CCc2ccc3c(sc4cc(-c5ccc(F)cc5)ccc43)c2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]2C)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C64H62FN3SSi/c1-10-56-51(49-20-14-15-21-50(49)57-35-31-48(39-67(56)57)70(7,8)9)32-26-44-27-34-53-52-33-28-45(43-24-29-47(65)30-25-43)38-60(52)69-63(53)61(44)64-66(6)58-22-16-17-23-59(58)68(64)62-54(40(2)3)36-46(37-55(62)41(4)5)42-18-12-11-13-19-42/h10-25,27-31,33-41,51,56H,1,26,32H2,2-9H3/q+2
InChIKeyUMDOODBVNAFLGO-UHFFFAOYSA-N
XLogP16.17
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.37
LogP ≤ 516.17
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-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The IUPAC name of [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174073884) is [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The canonical SMILES for [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CC1C(CCc2ccc3c(sc4cc(-c5ccc(F)cc5)ccc43)c2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]2C)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21.
What is the InChIKey of [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The InChIKey is UMDOODBVNAFLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62FN3SSi/c1-10-56-51(49-20-14-15-21-50(49)57-35-31-48(39-67(56)57)70(7,8)9)32-26-44-27-34-53-52-33-28-45(43-24-29-47(65)30-25-43)38-60(52)69-63(53)61(44)64-66(6)58-22-16-17-23-59(58)68(64)62-54(40(2)3)36-46(37-55(62)41(4)5)42-18-12-11-13-19-42/h10-25,27-31,33-41,51,56H,1,26,32H2,2-9H3/q+2.
What are the key properties of [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
[6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 952.37 g/mol, XLogP of 16.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethenyl-7-[2-[7-(4-fluorophenyl)-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzothiophen-3-yl]ethyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174073884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).