bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

C45H50Cl4Zr-2 — CID 87215858

IUPACbis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1[C-]=CC(C(C)(C)C)=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C13H8Cl2.C11H17.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-13H,1-6H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyIXBJQAWYVNNRQT-UHFFFAOYSA-L
MW823.93 g/mol
LogP7.78
Rot. Bonds3

About bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87215858) has the molecular formula C45H50Cl4Zr-2 and a molecular weight of 823.93 g/mol. Its IUPAC name is bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87215858
Molecular FormulaC45H50Cl4Zr-2
Molecular Weight823.93 g/mol
Exact Mass820.17
IUPAC Namebis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1[C-]=CC(C(C)(C)C)=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C13H8Cl2.C11H17.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-13H,1-6H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyIXBJQAWYVNNRQT-UHFFFAOYSA-L
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.93
LogP ≤ 57.78
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(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87215858) is bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1[C-]=CC(C(C)(C)C)=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-].
What is the InChIKey of bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is IXBJQAWYVNNRQT-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H8Cl2.C11H17.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-13H,1-6H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 823.93 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87215858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).