bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride

C82H88Cl2Zr2-2 — CID 23032070

IUPACbis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]CC=C1.CCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C21H25.2C13H10.2C7H9.2ClH.2Zr/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-7-5-3-4-6-7;;;;/h2*7-13H,1-6H3;2*1-10H;2*3,5H,2,4H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyCLGOYJDQFWUSPY-UHFFFAOYSA-L
MW1326.96 g/mol
LogP16.40
Rot. Bonds6

About bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride

bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride (PubChem CID 23032070) has the molecular formula C82H88Cl2Zr2-2 and a molecular weight of 1326.96 g/mol. Its IUPAC name is bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride.

Molecular Properties

Compound Namebis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride
PubChem CID23032070
Molecular FormulaC82H88Cl2Zr2-2
Molecular Weight1326.96 g/mol
Exact Mass1322.44
IUPAC Namebis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]CC=C1.CCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C21H25.2C13H10.2C7H9.2ClH.2Zr/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-7-5-3-4-6-7;;;;/h2*7-13H,1-6H3;2*1-10H;2*3,5H,2,4H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyCLGOYJDQFWUSPY-UHFFFAOYSA-L
XLogP16.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.96
LogP ≤ 516.40
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-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride?
The IUPAC name of bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride (CID 23032070) is bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride.
What is the SMILES notation for bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride?
The canonical SMILES for bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]CC=C1.CCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride?
The InChIKey is CLGOYJDQFWUSPY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H25.2C13H10.2C7H9.2ClH.2Zr/c2*1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-7-5-3-4-6-7;;;;/h2*7-13H,1-6H3;2*1-10H;2*3,5H,2,4H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2.
What are the key properties of bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride?
bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride has a molecular weight of 1326.96 g/mol, XLogP of 16.40, 6 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-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride is sourced from PubChem (CID 23032070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).