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

C33H30F12NOSi+ — CID 101482558

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

[bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane (PubChem CID 101482558) has the molecular formula C33H30F12NOSi+ and a molecular weight of 712.67 g/mol. Its IUPAC name is [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane.

Molecular Properties

• Compound Name: [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
• PubChem CID: 101482558
• Molecular Formula: C33H30F12NOSi+
• Molecular Weight: 712.67 g/mol
• Exact Mass: 712.19
• IUPAC Name: [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
• SMILES: C[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC/[N+]1=C\C=C\c1ccccc1
• InChI: InChI=1S/C33H30F12NOSi/c1-48(2,3)47-29(22-15-24(30(34,35)36)19-25(16-22)31(37,38)39,23-17-26(32(40,41)42)20-27(18-23)33(43,44)45)28-12-8-14-46(28)13-7-11-21-9-5-4-6-10-21/h4-7,9-11,13,15-20,28H,8,12,14H2,1-3H3/q+1/b11-7+,46-13+
• InChIKey: JVIBHQYMKJBBNX-KFWZTOGGSA-N
• XLogP: 10.82
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.67
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?

The IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane (CID 101482558) is [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane.

What is the SMILES notation for [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?

The canonical SMILES for [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane is C[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC/[N+]1=C\C=C\c1ccccc1.

What is the InChIKey of [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?

The InChIKey is JVIBHQYMKJBBNX-KFWZTOGGSA-N. The full InChI is InChI=1S/C33H30F12NOSi/c1-48(2,3)47-29(22-15-24(30(34,35)36)19-25(16-22)31(37,38)39,23-17-26(32(40,41)42)20-27(18-23)33(43,44)45)28-12-8-14-46(28)13-7-11-21-9-5-4-6-10-21/h4-7,9-11,13,15-20,28H,8,12,14H2,1-3H3/q+1/b11-7+,46-13+.

What are the key properties of [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?

[bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane has a molecular weight of 712.67 g/mol, XLogP of 10.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[3,5-bis(trifluoromethyl)phenyl]-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane is sourced from PubChem (CID 101482558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).