[3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate

C30H35BF6O11P2 — CID 139734271

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate
SMILESO=C(CP(CO)(CO)(CO)OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CO)(CO)(CO)CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35BF6O11P2/c32-29(33,34)24-11-25(30(35,36)37)13-26(12-24)46-31(47-49(16-38,17-39,18-40)14-27(44)22-7-3-1-4-8-22)48-50(19-41,20-42,21-43)15-28(45)23-9-5-2-6-10-23/h1-13,38-43H,14-21H2
InChIKeyYVGUTXPVKURGLB-UHFFFAOYSA-N
MW758.35 g/mol
LogP4.52
Rot. Bonds18

About [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate (PubChem CID 139734271) has the molecular formula C30H35BF6O11P2 and a molecular weight of 758.35 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate
PubChem CID139734271
Molecular FormulaC30H35BF6O11P2
Molecular Weight758.35 g/mol
Exact Mass758.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate
SMILESO=C(CP(CO)(CO)(CO)OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CO)(CO)(CO)CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35BF6O11P2/c32-29(33,34)24-11-25(30(35,36)37)13-26(12-24)46-31(47-49(16-38,17-39,18-40)14-27(44)22-7-3-1-4-8-22)48-50(19-41,20-42,21-43)15-28(45)23-9-5-2-6-10-23/h1-13,38-43H,14-21H2
InChIKeyYVGUTXPVKURGLB-UHFFFAOYSA-N
XLogP4.52
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.35
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate (CID 139734271) is [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate is O=C(CP(CO)(CO)(CO)OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CO)(CO)(CO)CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate?
The InChIKey is YVGUTXPVKURGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BF6O11P2/c32-29(33,34)24-11-25(30(35,36)37)13-26(12-24)46-31(47-49(16-38,17-39,18-40)14-27(44)22-7-3-1-4-8-22)48-50(19-41,20-42,21-43)15-28(45)23-9-5-2-6-10-23/h1-13,38-43H,14-21H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate has a molecular weight of 758.35 g/mol, XLogP of 4.52, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).