3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)

C9H17P2Zr — CID 22949996

IUPAC3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)
SMILESC/[C-]=C(C)/C(C)=[C-]/C.P[CH-]P.[Zr+3]
InChIInChI=1S/C8H12.CH5P2.Zr/c1-5-7(3)8(4)6-2;2-1-3;/h1-4H3;1H,2-3H2;/q-2;-1;+3
InChIKeyOVPOBUVPGCEWCF-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.38
Rot. Bonds1

About 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)

3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+) (PubChem CID 22949996) has the molecular formula C9H17P2Zr and a molecular weight of 278.41 g/mol. Its IUPAC name is 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+).

Molecular Properties

Compound Name3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)
PubChem CID22949996
Molecular FormulaC9H17P2Zr
Molecular Weight278.41 g/mol
Exact Mass276.99
IUPAC Name3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)
SMILESC/[C-]=C(C)/C(C)=[C-]/C.P[CH-]P.[Zr+3]
InChIInChI=1S/C8H12.CH5P2.Zr/c1-5-7(3)8(4)6-2;2-1-3;/h1-4H3;1H,2-3H2;/q-2;-1;+3
InChIKeyOVPOBUVPGCEWCF-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.38
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)?
The IUPAC name of 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+) (CID 22949996) is 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+).
What is the SMILES notation for 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)?
The canonical SMILES for 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+) is C/[C-]=C(C)/C(C)=[C-]/C.P[CH-]P.[Zr+3].
What is the InChIKey of 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)?
The InChIKey is OVPOBUVPGCEWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.CH5P2.Zr/c1-5-7(3)8(4)6-2;2-1-3;/h1-4H3;1H,2-3H2;/q-2;-1;+3.
What are the key properties of 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+)?
3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+) has a molecular weight of 278.41 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexa-2,4-diene;phosphanylmethylphosphane;zirconium(3+) is sourced from PubChem (CID 22949996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).