bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride

C78H80Cl2Zr2-2 — CID 23032244

IUPACbis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride
SMILESCCC1=C(CC)C(CC)[C-]=C1.CCC1=C(CC)C(CC)[C-]=C1.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C15H13.2C13H10.2C11H17.2ClH.2Zr/c2*1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-4-9-7-8-10(5-2)11(9)6-3;;;;/h2*3-9H,1-2H3;2*1-10H;2*7,10H,4-6H2,1-3H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyHUKMBRUXGXWVMK-UHFFFAOYSA-L
MW1270.85 g/mol
LogP15.27
Rot. Bonds10

About bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride

bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride (PubChem CID 23032244) has the molecular formula C78H80Cl2Zr2-2 and a molecular weight of 1270.85 g/mol. Its IUPAC name is bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride.

Molecular Properties

Compound Namebis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride
PubChem CID23032244
Molecular FormulaC78H80Cl2Zr2-2
Molecular Weight1270.85 g/mol
Exact Mass1266.37
IUPAC Namebis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride
SMILESCCC1=C(CC)C(CC)[C-]=C1.CCC1=C(CC)C(CC)[C-]=C1.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C15H13.2C13H10.2C11H17.2ClH.2Zr/c2*1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-4-9-7-8-10(5-2)11(9)6-3;;;;/h2*3-9H,1-2H3;2*1-10H;2*7,10H,4-6H2,1-3H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyHUKMBRUXGXWVMK-UHFFFAOYSA-L
XLogP15.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.85
LogP ≤ 515.27
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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Frequently Asked Questions

What is the IUPAC name of bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride?
The IUPAC name of bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride (CID 23032244) is bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride.
What is the SMILES notation for bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride?
The canonical SMILES for bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride is CCC1=C(CC)C(CC)[C-]=C1.CCC1=C(CC)C(CC)[C-]=C1.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride?
The InChIKey is HUKMBRUXGXWVMK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H13.2C13H10.2C11H17.2ClH.2Zr/c2*1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-4-9-7-8-10(5-2)11(9)6-3;;;;/h2*3-9H,1-2H3;2*1-10H;2*7,10H,4-6H2,1-3H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2.
What are the key properties of bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride?
bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride has a molecular weight of 1270.85 g/mol, XLogP of 15.27, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride is sourced from PubChem (CID 23032244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).