2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride

C14H23Cl2Zr — CID 175553821

IUPAC2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCCC(CC)(CCC)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H23.2ClH.Zr/c1-4-11-14(6-3,12-5-2)13-9-7-8-10-13;;;/h7,9H,4-6,8,11-12H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyPZBSHQMGYYJGRF-UHFFFAOYSA-L
MW353.47 g/mol
LogP-1.32
Rot. Bonds6

About 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride

2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 175553821) has the molecular formula C14H23Cl2Zr and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID175553821
Molecular FormulaC14H23Cl2Zr
Molecular Weight353.47 g/mol
Exact Mass351.02
IUPAC Name2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCCC(CC)(CCC)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H23.2ClH.Zr/c1-4-11-14(6-3,12-5-2)13-9-7-8-10-13;;;/h7,9H,4-6,8,11-12H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyPZBSHQMGYYJGRF-UHFFFAOYSA-L
XLogP-1.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
CID 175553803
(1-cyclopenta-1,4-dien-1-yl-1-phenylbutyl)benzene;zirconium(3+);dichloride
CID 175553841
bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 87359454
bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 174241252
bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 23212513
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
CID 175020191
bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
CID 173149571
2-(3-ethylhexan-3-yl)-1-methylcyclopenta-1,3-diene
CID 143498372
tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22617465
2-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-propylthiophene;titanium(3+);dichloride
CID 87976088
bis(2-ethylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 73411812
(2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide
CID 173325284

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride (CID 175553821) is 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride is CCCC(CC)(CCC)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is PZBSHQMGYYJGRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H23.2ClH.Zr/c1-4-11-14(6-3,12-5-2)13-9-7-8-10-13;;;/h7,9H,4-6,8,11-12H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 353.47 g/mol, XLogP of -1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 175553821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).