[(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane

C29H30F12NOSi+ — CID 134941842

IUPAC[(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
SMILESCC/C=C/C=[N+]1\CCC[C@H]1[C@](O[Si](C)(C)C)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C29H30F12NOSi/c1-5-6-7-12-42-13-8-9-24(42)25(43-44(2,3)4,19-14-20(27(33,34)35)16-21(15-19)28(36,37)38)22-11-10-18(26(30,31)32)17-23(22)29(39,40)41/h6-7,10-12,14-17,24H,5,8-9,13H2,1-4H3/q+1/b7-6+,42-12+/t24-,25-/m0/s1
InChIKeyLYTJTMQMQBEDIL-IFVZTNABSA-N
MW664.63 g/mol
LogP10.07
Rot. Bonds7

About [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane

[(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane (PubChem CID 134941842) has the molecular formula C29H30F12NOSi+ and a molecular weight of 664.63 g/mol. Its IUPAC name is [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane.

Molecular Properties

Compound Name[(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
PubChem CID134941842
Molecular FormulaC29H30F12NOSi+
Molecular Weight664.63 g/mol
Exact Mass664.19
IUPAC Name[(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
SMILESCC/C=C/C=[N+]1\CCC[C@H]1[C@](O[Si](C)(C)C)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C29H30F12NOSi/c1-5-6-7-12-42-13-8-9-24(42)25(43-44(2,3)4,19-14-20(27(33,34)35)16-21(15-19)28(36,37)38)22-11-10-18(26(30,31)32)17-23(22)29(39,40)41/h6-7,10-12,14-17,24H,5,8-9,13H2,1-4H3/q+1/b7-6+,42-12+/t24-,25-/m0/s1
InChIKeyLYTJTMQMQBEDIL-IFVZTNABSA-N
XLogP10.07
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine
CID 11571705
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(triethylsilyl)oxy]methyl}pyrrolidine
CID 138396382
[(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-tert-butyl-dimethylsilane
CID 162539463
[diphenyl-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 53310428
[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 102099897
[diphenyl-[(2S)-1-prop-2-enylidenepyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 134942214
tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane
CID 154707791
[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane
CID 101414384
[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(1E,3Z)-penta-1,3-dienyl]pyrrolidin-2-yl]methoxy]-trimethylsilane
CID 101414399
[bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 101482558
[[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane
CID 101493374
[(S)-[3,5-bis(trifluoromethyl)phenyl]-phenyl-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane
CID 101847776

Frequently Asked Questions

What is the IUPAC name of [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?
The IUPAC name of [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane (CID 134941842) is [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane.
What is the SMILES notation for [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?
The canonical SMILES for [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane is CC/C=C/C=[N+]1\CCC[C@H]1[C@](O[Si](C)(C)C)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?
The InChIKey is LYTJTMQMQBEDIL-IFVZTNABSA-N. The full InChI is InChI=1S/C29H30F12NOSi/c1-5-6-7-12-42-13-8-9-24(42)25(43-44(2,3)4,19-14-20(27(33,34)35)16-21(15-19)28(36,37)38)22-11-10-18(26(30,31)32)17-23(22)29(39,40)41/h6-7,10-12,14-17,24H,5,8-9,13H2,1-4H3/q+1/b7-6+,42-12+/t24-,25-/m0/s1.
What are the key properties of [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?
[(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane has a molecular weight of 664.63 g/mol, XLogP of 10.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[2,4-bis(trifluoromethyl)phenyl]-[3,5-bis(trifluoromethyl)phenyl]-[(2S)-1-[(E)-pent-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane is sourced from PubChem (CID 134941842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).