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

C30H35BF6O5P2 — CID 139734211

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate
SMILESCP(C)(C)(CC(=O)c1ccccc1)OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(C)(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C30H35BF6O5P2/c1-43(2,3,20-27(38)22-13-9-7-10-14-22)41-31(42-44(4,5,6)21-28(39)23-15-11-8-12-16-23)40-26-18-24(29(32,33)34)17-25(19-26)30(35,36)37/h7-19H,20-21H2,1-6H3
InChIKeyCOUAWCJEQPJZNI-UHFFFAOYSA-N
MW662.35 g/mol
LogP8.60
Rot. Bonds12

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

[3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate (PubChem CID 139734211) has the molecular formula C30H35BF6O5P2 and a molecular weight of 662.35 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate
PubChem CID139734211
Molecular FormulaC30H35BF6O5P2
Molecular Weight662.35 g/mol
Exact Mass662.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate
SMILESCP(C)(C)(CC(=O)c1ccccc1)OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(C)(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C30H35BF6O5P2/c1-43(2,3,20-27(38)22-13-9-7-10-14-22)41-31(42-44(4,5,6)21-28(39)23-15-11-8-12-16-23)40-26-18-24(29(32,33)34)17-25(19-26)30(35,36)37/h7-19H,20-21H2,1-6H3
InChIKeyCOUAWCJEQPJZNI-UHFFFAOYSA-N
XLogP8.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.35
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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[trimethyl(phenacyl)-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate (CID 139734211) is [3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate is CP(C)(C)(CC(=O)c1ccccc1)OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(C)(C)(C)CC(=O)c1ccccc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate?
The InChIKey is COUAWCJEQPJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BF6O5P2/c1-43(2,3,20-27(38)22-13-9-7-10-14-22)41-31(42-44(4,5,6)21-28(39)23-15-11-8-12-16-23)40-26-18-24(29(32,33)34)17-25(19-26)30(35,36)37/h7-19H,20-21H2,1-6H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate has a molecular weight of 662.35 g/mol, XLogP of 8.60, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-λ5-phosphanyl] borate is sourced from PubChem (CID 139734211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).