1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)

C26H29PZr — CID 161153561

IUPAC1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)
SMILESC=CC=CC.CP(C)c1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Zr+2]
InChIInChI=1S/C11H12P.C10H9.C5H8.Zr/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-4-2;/h3-8H,1-2H3;2-7H,1H3;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyDWZDISYZCMPMOM-UHFFFAOYSA-N
MW463.72 g/mol
LogP7.54
Rot. Bonds2

About 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)

1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+) (PubChem CID 161153561) has the molecular formula C26H29PZr and a molecular weight of 463.72 g/mol. Its IUPAC name is 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Name1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)
PubChem CID161153561
Molecular FormulaC26H29PZr
Molecular Weight463.72 g/mol
Exact Mass462.11
IUPAC Name1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)
SMILESC=CC=CC.CP(C)c1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Zr+2]
InChIInChI=1S/C11H12P.C10H9.C5H8.Zr/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-4-2;/h3-8H,1-2H3;2-7H,1H3;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyDWZDISYZCMPMOM-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 57.54
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 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)?
The IUPAC name of 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+) (CID 161153561) is 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+).
What is the SMILES notation for 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)?
The canonical SMILES for 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+) is C=CC=CC.CP(C)c1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Zr+2].
What is the InChIKey of 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)?
The InChIKey is DWZDISYZCMPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12P.C10H9.C5H8.Zr/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-4-2;/h3-8H,1-2H3;2-7H,1H3;3-5H,1H2,2H3;/q2*-1;;+2.
What are the key properties of 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+)?
1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+) has a molecular weight of 463.72 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 161153561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).