(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride

C40H50Cl2Zr-2 — CID 87629410

IUPAC(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc(C=[Zr+2])cc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C11H14.C8H11.2ClH.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;1-9-5-7-10(8-6-9)11(2,3)4;1-6-4-7(2)8(3)5-6;;;/h7-13H,1-6H3;1,5-8H,2-4H3;4,6H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJWDGPKPQSWSORQ-UHFFFAOYSA-L
MW692.97 g/mol
LogP5.33
Rot. Bonds1

About (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride

(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride (PubChem CID 87629410) has the molecular formula C40H50Cl2Zr-2 and a molecular weight of 692.97 g/mol. Its IUPAC name is (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride
PubChem CID87629410
Molecular FormulaC40H50Cl2Zr-2
Molecular Weight692.97 g/mol
Exact Mass690.23
IUPAC Name(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc(C=[Zr+2])cc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C11H14.C8H11.2ClH.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;1-9-5-7-10(8-6-9)11(2,3)4;1-6-4-7(2)8(3)5-6;;;/h7-13H,1-6H3;1,5-8H,2-4H3;4,6H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJWDGPKPQSWSORQ-UHFFFAOYSA-L
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 55.33
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 (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride (CID 87629410) is (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1ccc(C=[Zr+2])cc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C.[Cl-].[Cl-].
What is the InChIKey of (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is JWDGPKPQSWSORQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C11H14.C8H11.2ClH.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;1-9-5-7-10(8-6-9)11(2,3)4;1-6-4-7(2)8(3)5-6;;;/h7-13H,1-6H3;1,5-8H,2-4H3;4,6H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 692.97 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,3,5-trimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87629410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).