bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride

C26H38Cl2Zr — CID 19389283

IUPACbis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride
SMILESCCCCC1[CH-]C2C=CC=CC2C1.CCCCC1[CH-]C2C=CC=CC2C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H19.2ClH.Zr/c2*1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;;;/h2*4-5,7-9,11-13H,2-3,6,10H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOMKWRWPOQVBDFB-UHFFFAOYSA-L
MW512.72 g/mol
LogP1.52
Rot. Bonds6

About bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride

bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride (PubChem CID 19389283) has the molecular formula C26H38Cl2Zr and a molecular weight of 512.72 g/mol. Its IUPAC name is bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride
PubChem CID19389283
Molecular FormulaC26H38Cl2Zr
Molecular Weight512.72 g/mol
Exact Mass510.14
IUPAC Namebis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride
SMILESCCCCC1[CH-]C2C=CC=CC2C1.CCCCC1[CH-]C2C=CC=CC2C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H19.2ClH.Zr/c2*1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;;;/h2*4-5,7-9,11-13H,2-3,6,10H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOMKWRWPOQVBDFB-UHFFFAOYSA-L
XLogP1.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride 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-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride?
The IUPAC name of bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride (CID 19389283) is bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride is CCCCC1[CH-]C2C=CC=CC2C1.CCCCC1[CH-]C2C=CC=CC2C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride?
The InChIKey is OMKWRWPOQVBDFB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H19.2ClH.Zr/c2*1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;;;/h2*4-5,7-9,11-13H,2-3,6,10H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride?
bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride has a molecular weight of 512.72 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride is sourced from PubChem (CID 19389283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).