4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate

C22H31BF4OP- — CID 175273557

IUPAC4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate
SMILESF[B-](F)(F)F.O=C(C=CCP(C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C22H31OP.BF4/c23-22(19-11-4-1-5-12-19)17-10-18-24(20-13-6-2-7-14-20)21-15-8-3-9-16-21;2-1(3,4)5/h1,4-5,10-12,17,20-21H,2-3,6-9,13-16,18H2;/q;-1
InChIKeyBEPWGTYRSQNGII-UHFFFAOYSA-N
MW429.27 g/mol
LogP7.87
Rot. Bonds6

About 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate

4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate (PubChem CID 175273557) has the molecular formula C22H31BF4OP- and a molecular weight of 429.27 g/mol. Its IUPAC name is 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate.

Molecular Properties

Compound Name4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate
PubChem CID175273557
Molecular FormulaC22H31BF4OP-
Molecular Weight429.27 g/mol
Exact Mass429.21
IUPAC Name4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate
SMILESF[B-](F)(F)F.O=C(C=CCP(C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C22H31OP.BF4/c23-22(19-11-4-1-5-12-19)17-10-18-24(20-13-6-2-7-14-20)21-15-8-3-9-16-21;2-1(3,4)5/h1,4-5,10-12,17,20-21H,2-3,6-9,13-16,18H2;/q;-1
InChIKeyBEPWGTYRSQNGII-UHFFFAOYSA-N
XLogP7.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.27
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate?
The IUPAC name of 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate (CID 175273557) is 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate.
What is the SMILES notation for 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate?
The canonical SMILES for 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate is F[B-](F)(F)F.O=C(C=CCP(C1CCCCC1)C1CCCCC1)c1ccccc1.
What is the InChIKey of 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate?
The InChIKey is BEPWGTYRSQNGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31OP.BF4/c23-22(19-11-4-1-5-12-19)17-10-18-24(20-13-6-2-7-14-20)21-15-8-3-9-16-21;2-1(3,4)5/h1,4-5,10-12,17,20-21H,2-3,6-9,13-16,18H2;/q;-1.
What are the key properties of 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate?
4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate has a molecular weight of 429.27 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dicyclohexylphosphanyl-1-phenylbut-2-en-1-one tetrafluoroborate is sourced from PubChem (CID 175273557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).