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

C62H51BF6O7P2 — CID 157387289

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

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium) (PubChem CID 157387289) has the molecular formula C62H51BF6O7P2 and a molecular weight of 1094.83 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium).

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)
• PubChem CID: 157387289
• Molecular Formula: C62H51BF6O7P2
• Molecular Weight: 1094.83 g/mol
• Exact Mass: 1094.31
• IUPAC Name: [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)
• SMILES: COc1ccccc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccccc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/2C27H24O2P.C8H3BF6O3/c2*1-29-27-20-12-11-19-25(27)26(28)21-30(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*2-20H,21H2,1H3;1-3H/q2*+1;-2
• InChIKey: BLOUTYWBXLVPFM-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 107.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.83
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)?

The IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium) (CID 157387289) is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium).

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium) is COc1ccccc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccccc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[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-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)?

The InChIKey is BLOUTYWBXLVPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24O2P.C8H3BF6O3/c2*1-29-27-20-12-11-19-25(27)26(28)21-30(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*2-20H,21H2,1H3;1-3H/q2*+1;-2.

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

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium) has a molecular weight of 1094.83 g/mol, XLogP of 10.55, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium) is sourced from PubChem (CID 157387289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).