1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)

C44H33F6P2Pd- — CID 87972373

IUPAC1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)
SMILESFC(F)(F)c1c[c-]cc(C(F)(F)F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H3F6.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;/h2*1-15H;2-4H;/q;;-1;
InChIKeyMVSGPRZZYQUIPL-UHFFFAOYSA-N
MW844.10 g/mol
LogP10.41
Rot. Bonds6

About 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)

1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane) (PubChem CID 87972373) has the molecular formula C44H33F6P2Pd- and a molecular weight of 844.10 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane).

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)
PubChem CID87972373
Molecular FormulaC44H33F6P2Pd-
Molecular Weight844.10 g/mol
Exact Mass843.10
IUPAC Name1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)
SMILESFC(F)(F)c1c[c-]cc(C(F)(F)F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H3F6.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;/h2*1-15H;2-4H;/q;;-1;
InChIKeyMVSGPRZZYQUIPL-UHFFFAOYSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.10
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)?
The IUPAC name of 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane) (CID 87972373) is 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane).
What is the SMILES notation for 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)?
The canonical SMILES for 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane) is FC(F)(F)c1c[c-]cc(C(F)(F)F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)?
The InChIKey is MVSGPRZZYQUIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C8H3F6.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;/h2*1-15H;2-4H;/q;;-1;.
What are the key properties of 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane)?
1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane) has a molecular weight of 844.10 g/mol, XLogP of 10.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)benzene-5-ide;palladium;bis(triphenylphosphane) is sourced from PubChem (CID 87972373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).