cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium

C13H23Cl3PZr-2 — CID 154420868

IUPACcyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium
SMILESCP(C)C[CH-]C(C)(C)C.Cl[Zr](Cl)Cl.c1cc[cH-]c1
InChIInChI=1S/C8H18P.C5H5.3ClH.Zr/c1-8(2,3)6-7-9(4)5;1-2-4-5-3-1;;;;/h6H,7H2,1-5H3;1-5H;3*1H;/q2*-1;;;;+3/p-3
InChIKeyMWALGEAAMANDKZ-UHFFFAOYSA-K
MW407.88 g/mol
LogP6.45
Rot. Bonds2

About cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium

cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium (PubChem CID 154420868) has the molecular formula C13H23Cl3PZr-2 and a molecular weight of 407.88 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium
PubChem CID154420868
Molecular FormulaC13H23Cl3PZr-2
Molecular Weight407.88 g/mol
Exact Mass404.97
IUPAC Namecyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium
SMILESCP(C)C[CH-]C(C)(C)C.Cl[Zr](Cl)Cl.c1cc[cH-]c1
InChIInChI=1S/C8H18P.C5H5.3ClH.Zr/c1-8(2,3)6-7-9(4)5;1-2-4-5-3-1;;;;/h6H,7H2,1-5H3;1-5H;3*1H;/q2*-1;;;;+3/p-3
InChIKeyMWALGEAAMANDKZ-UHFFFAOYSA-K
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 56.45
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 cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium?
The IUPAC name of cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium (CID 154420868) is cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium.
What is the SMILES notation for cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium?
The canonical SMILES for cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium is CP(C)C[CH-]C(C)(C)C.Cl[Zr](Cl)Cl.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium?
The InChIKey is MWALGEAAMANDKZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H18P.C5H5.3ClH.Zr/c1-8(2,3)6-7-9(4)5;1-2-4-5-3-1;;;;/h6H,7H2,1-5H3;1-5H;3*1H;/q2*-1;;;;+3/p-3.
What are the key properties of cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium?
cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium has a molecular weight of 407.88 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3,3-dimethylbutyl(dimethyl)phosphane;trichlorozirconium is sourced from PubChem (CID 154420868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).