(3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate

C15H30B2F8O3P2-2 — CID 175212468

IUPAC(3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O=P(O)(O)CCC(P)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C15H30O3P2.2BF4/c16-20(17,18)12-11-15(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;2*2-1(3,4)5/h13-14H,1-12,19H2,(H2,16,17,18);;/q;2*-1
InChIKeyIEJZQJPJPVCPLM-UHFFFAOYSA-N
MW493.96 g/mol
LogP6.93
Rot. Bonds5

About (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate

(3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate (PubChem CID 175212468) has the molecular formula C15H30B2F8O3P2-2 and a molecular weight of 493.96 g/mol. Its IUPAC name is (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate.

Molecular Properties

Compound Name(3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate
PubChem CID175212468
Molecular FormulaC15H30B2F8O3P2-2
Molecular Weight493.96 g/mol
Exact Mass494.17
IUPAC Name(3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O=P(O)(O)CCC(P)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C15H30O3P2.2BF4/c16-20(17,18)12-11-15(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;2*2-1(3,4)5/h13-14H,1-12,19H2,(H2,16,17,18);;/q;2*-1
InChIKeyIEJZQJPJPVCPLM-UHFFFAOYSA-N
XLogP6.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate?
The IUPAC name of (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate (CID 175212468) is (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate.
What is the SMILES notation for (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate?
The canonical SMILES for (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.O=P(O)(O)CCC(P)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate?
The InChIKey is IEJZQJPJPVCPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3P2.2BF4/c16-20(17,18)12-11-15(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;2*2-1(3,4)5/h13-14H,1-12,19H2,(H2,16,17,18);;/q;2*-1.
What are the key properties of (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate?
(3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate has a molecular weight of 493.96 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dicyclohexyl-3-phosphanylpropyl)phosphonic acid ditetrafluoroborate is sourced from PubChem (CID 175212468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).