bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride

C16H21ClZr — CID 87486833

IUPACbis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[H]/[C-]=C\CC(C)C.[Zr+4]
InChIInChI=1S/C6H11.2C5H5.ClH.Zr/c1-4-5-6(2)3;2*1-2-4-5-3-1;;/h1,4,6H,5H2,2-3H3;2*1-3H,4H2;1H;/q3*-1;;+4/p-1
InChIKeyBDEUZOPVVDFHAC-UHFFFAOYSA-M
MW340.02 g/mol
LogP1.63
Rot. Bonds2

About bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride

bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride (PubChem CID 87486833) has the molecular formula C16H21ClZr and a molecular weight of 340.02 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride
PubChem CID87486833
Molecular FormulaC16H21ClZr
Molecular Weight340.02 g/mol
Exact Mass338.04
IUPAC Namebis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[H]/[C-]=C\CC(C)C.[Zr+4]
InChIInChI=1S/C6H11.2C5H5.ClH.Zr/c1-4-5-6(2)3;2*1-2-4-5-3-1;;/h1,4,6H,5H2,2-3H3;2*1-3H,4H2;1H;/q3*-1;;+4/p-1
InChIKeyBDEUZOPVVDFHAC-UHFFFAOYSA-M
XLogP1.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride 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(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride?
The IUPAC name of bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride (CID 87486833) is bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride is [C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[H]/[C-]=C\CC(C)C.[Zr+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride?
The InChIKey is BDEUZOPVVDFHAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11.2C5H5.ClH.Zr/c1-4-5-6(2)3;2*1-2-4-5-3-1;;/h1,4,6H,5H2,2-3H3;2*1-3H,4H2;1H;/q3*-1;;+4/p-1.
What are the key properties of bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride?
bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride has a molecular weight of 340.02 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);4-methylpent-1-ene;zirconium(4+);chloride is sourced from PubChem (CID 87486833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).