bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride

C18H28Cl2Zr — CID 87195853

IUPACbis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCC(C)CC1=[C-]CC=C1.CC(C)CC1=[C-]CC=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-8(2)7-9-5-3-4-6-9;;;/h2*3,5,8H,4,7H2,1-2H3;2*1H;/q2*-1;;;+2
InChIKeyMVQRKVGIYPVPOB-UHFFFAOYSA-N
MW406.55 g/mol
LogP6.29
Rot. Bonds4

About bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride

bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride (PubChem CID 87195853) has the molecular formula C18H28Cl2Zr and a molecular weight of 406.55 g/mol. Its IUPAC name is bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
PubChem CID87195853
Molecular FormulaC18H28Cl2Zr
Molecular Weight406.55 g/mol
Exact Mass404.06
IUPAC Namebis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCC(C)CC1=[C-]CC=C1.CC(C)CC1=[C-]CC=C1.Cl.Cl.[Zr+2]
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-8(2)7-9-5-3-4-6-9;;;/h2*3,5,8H,4,7H2,1-2H3;2*1H;/q2*-1;;;+2
InChIKeyMVQRKVGIYPVPOB-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The IUPAC name of bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride (CID 87195853) is bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride is CC(C)CC1=[C-]CC=C1.CC(C)CC1=[C-]CC=C1.Cl.Cl.[Zr+2].
What is the InChIKey of bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The InChIKey is MVQRKVGIYPVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2ClH.Zr/c2*1-8(2)7-9-5-3-4-6-9;;;/h2*3,5,8H,4,7H2,1-2H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride has a molecular weight of 406.55 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride is sourced from PubChem (CID 87195853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).