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

C80H84Cl2Zr2-2 — CID 23032086

IUPACbis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-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.CC1=[C-]CC=C1.CC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C21H25.2C13H10.2C6H7.2ClH.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*1-6-4-2-3-5-6;;;;/h2*7-13H,1-6H3;2*1-10H;2*2,4H,3H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyMJKGRZRFAXPKFW-UHFFFAOYSA-L
MW1298.91 g/mol
LogP15.62
Rot. Bonds4

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

bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);dichloride (PubChem CID 23032086) has the molecular formula C80H84Cl2Zr2-2 and a molecular weight of 1298.91 g/mol. Its IUPAC name is bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);dichloride.

Molecular Properties

Compound Namebis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);dichloride
PubChem CID23032086
Molecular FormulaC80H84Cl2Zr2-2
Molecular Weight1298.91 g/mol
Exact Mass1294.41
IUPAC Namebis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-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.CC1=[C-]CC=C1.CC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/2C21H25.2C13H10.2C6H7.2ClH.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*1-6-4-2-3-5-6;;;;/h2*7-13H,1-6H3;2*1-10H;2*2,4H,3H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyMJKGRZRFAXPKFW-UHFFFAOYSA-L
XLogP15.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.91
LogP ≤ 515.62
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-methylcyclopenta-1,3-diene);dichloride?
The IUPAC name of bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);dichloride (CID 23032086) is bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);dichloride.
What is the SMILES notation for bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);dichloride?
The canonical SMILES for bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-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.CC1=[C-]CC=C1.CC1=[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-methylcyclopenta-1,3-diene);dichloride?
The InChIKey is MJKGRZRFAXPKFW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H25.2C13H10.2C6H7.2ClH.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*1-6-4-2-3-5-6;;;;/h2*7-13H,1-6H3;2*1-10H;2*2,4H,3H2,1H3;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-methylcyclopenta-1,3-diene);dichloride?
bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);dichloride has a molecular weight of 1298.91 g/mol, XLogP of 15.62, 4 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-methylcyclopenta-1,3-diene);dichloride is sourced from PubChem (CID 23032086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).