[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)

C66H55BF6O9P2 — CID 158959550

About [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium) (PubChem CID 158959550) has the molecular formula C66H55BF6O9P2 and a molecular weight of 1178.90 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium).

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)
• PubChem CID: 158959550
• Molecular Formula: C66H55BF6O9P2
• Molecular Weight: 1178.90 g/mol
• Exact Mass: 1178.33
• IUPAC Name: [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)
• SMILES: CCOC(=O)c1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCOC(=O)c1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/2C29H26O3P.C8H3BF6O3/c2*1-2-32-29(31)24-20-18-23(19-21-24)28(30)22-33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*3-21H,2,22H2,1H3;1-3H/q2*+1;-2
• InChIKey: JMLCNVAIZSMHMB-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 142.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.90
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)?

The IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium) (CID 158959550) is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium).

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium) is CCOC(=O)c1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCOC(=O)c1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)?

The InChIKey is JMLCNVAIZSMHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H26O3P.C8H3BF6O3/c2*1-2-32-29(31)24-20-18-23(19-21-24)28(30)22-33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*3-21H,2,22H2,1H3;1-3H/q2*+1;-2.

What are the key properties of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)?

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium) has a molecular weight of 1178.90 g/mol, XLogP of 10.89, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium) is sourced from PubChem (CID 158959550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).