bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride

C38H36Cl4Zr-2 — CID 87502773

IUPACbis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCC(C)C1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H8Cl2.C13H9.C12H19.2ClH.Zr/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2)10-6-7-11(8-10)12(3,4)5;;;/h1-8H;1-9H;7-10H,1-5H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyCVJFHVWOXDSHNA-UHFFFAOYSA-L
MW725.74 g/mol
LogP5.43
Rot. Bonds3

About bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride

bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (PubChem CID 87502773) has the molecular formula C38H36Cl4Zr-2 and a molecular weight of 725.74 g/mol. Its IUPAC name is bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
PubChem CID87502773
Molecular FormulaC38H36Cl4Zr-2
Molecular Weight725.74 g/mol
Exact Mass722.06
IUPAC Namebis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCC(C)C1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H8Cl2.C13H9.C12H19.2ClH.Zr/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2)10-6-7-11(8-10)12(3,4)5;;;/h1-8H;1-9H;7-10H,1-5H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyCVJFHVWOXDSHNA-UHFFFAOYSA-L
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.74
LogP ≤ 55.43
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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Related Compounds

bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87502433
bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;dichloride
CID 87502567
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87215874
2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87070538
2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride
CID 87410136
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87070828
5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87215347
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
CID 87215904
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87215858
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride
CID 87215230
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87466052

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (CID 87502773) is bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is CC(C)C1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The InChIKey is CVJFHVWOXDSHNA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H8Cl2.C13H9.C12H19.2ClH.Zr/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2)10-6-7-11(8-10)12(3,4)5;;;/h1-8H;1-9H;7-10H,1-5H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride has a molecular weight of 725.74 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87502773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).