bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride

C25H27F2PZr — CID 87822149

IUPACbis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride
SMILESCCCP(c1cc2c(C)ccc(C)c2[cH-]1)c1cc2c(C)ccc(C)c2[cH-]1.[F-].[F-].[Zr+4]
InChIInChI=1S/C25H27P.2FH.Zr/c1-6-11-26(20-12-22-16(2)7-8-17(3)23(22)13-20)21-14-24-18(4)9-10-19(5)25(24)15-21;;;/h7-10,12-15H,6,11H2,1-5H3;2*1H;/q-2;;;+4/p-2
InChIKeyJKXKKSFBOQQTPF-UHFFFAOYSA-L
MW487.69 g/mol
LogP0.51
Rot. Bonds4

About bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride

bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride (PubChem CID 87822149) has the molecular formula C25H27F2PZr and a molecular weight of 487.69 g/mol. Its IUPAC name is bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride.

Molecular Properties

Compound Namebis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride
PubChem CID87822149
Molecular FormulaC25H27F2PZr
Molecular Weight487.69 g/mol
Exact Mass486.09
IUPAC Namebis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride
SMILESCCCP(c1cc2c(C)ccc(C)c2[cH-]1)c1cc2c(C)ccc(C)c2[cH-]1.[F-].[F-].[Zr+4]
InChIInChI=1S/C25H27P.2FH.Zr/c1-6-11-26(20-12-22-16(2)7-8-17(3)23(22)13-20)21-14-24-18(4)9-10-19(5)25(24)15-21;;;/h7-10,12-15H,6,11H2,1-5H3;2*1H;/q-2;;;+4/p-2
InChIKeyJKXKKSFBOQQTPF-UHFFFAOYSA-L
XLogP0.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 50.51
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 bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride?
The IUPAC name of bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride (CID 87822149) is bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride.
What is the SMILES notation for bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride?
The canonical SMILES for bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride is CCCP(c1cc2c(C)ccc(C)c2[cH-]1)c1cc2c(C)ccc(C)c2[cH-]1.[F-].[F-].[Zr+4].
What is the InChIKey of bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride?
The InChIKey is JKXKKSFBOQQTPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27P.2FH.Zr/c1-6-11-26(20-12-22-16(2)7-8-17(3)23(22)13-20)21-14-24-18(4)9-10-19(5)25(24)15-21;;;/h7-10,12-15H,6,11H2,1-5H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride?
bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride has a molecular weight of 487.69 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,7-dimethyl-1H-inden-1-id-2-yl)-propylphosphane;zirconium(4+);difluoride is sourced from PubChem (CID 87822149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).