benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride

C31H32Cl2Zr-2 — CID 87791414

IUPACbenzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C13H10.2C9H11.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-9-7-3-6-8(9)4-1;;;/h1-10H;2*3,6-7H,1-2,4-5H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyQNNJDBWZPVJJPE-UHFFFAOYSA-L
MW566.73 g/mol
LogP1.38
Rot. Bonds2

About benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride

benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride (PubChem CID 87791414) has the molecular formula C31H32Cl2Zr-2 and a molecular weight of 566.73 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride
PubChem CID87791414
Molecular FormulaC31H32Cl2Zr-2
Molecular Weight566.73 g/mol
Exact Mass564.09
IUPAC Namebenzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C13H10.2C9H11.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-9-7-3-6-8(9)4-1;;;/h1-10H;2*3,6-7H,1-2,4-5H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyQNNJDBWZPVJJPE-UHFFFAOYSA-L
XLogP1.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);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 benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride (CID 87791414) is benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride is [Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.
What is the InChIKey of benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride?
The InChIKey is QNNJDBWZPVJJPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.2C9H11.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-9-7-3-6-8(9)4-1;;;/h1-10H;2*3,6-7H,1-2,4-5H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride?
benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride has a molecular weight of 566.73 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);bis(4,5,6,7-tetrahydro-1H-inden-1-ide);dichloride is sourced from PubChem (CID 87791414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).