bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

C41H40Cl6Zr-2 — CID 87101662

IUPACbis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cc1c(Cl)cc(Cl)cc1C(=[Zr+2])c1cc(Cl)cc(Cl)c1C.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H10Cl4.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-10(4-12(16)6-14(8)18)3-11-5-13(17)7-15(19)9(11)2;1-2-4-5-3-1;;;/h7-13H,1-6H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyIPHCRYLWURBSQM-UHFFFAOYSA-L
MW836.71 g/mol
LogP7.65
Rot. Bonds2

About bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87101662) has the molecular formula C41H40Cl6Zr-2 and a molecular weight of 836.71 g/mol. Its IUPAC name is bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87101662
Molecular FormulaC41H40Cl6Zr-2
Molecular Weight836.71 g/mol
Exact Mass832.03
IUPAC Namebis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cc1c(Cl)cc(Cl)cc1C(=[Zr+2])c1cc(Cl)cc(Cl)c1C.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H10Cl4.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-10(4-12(16)6-14(8)18)3-11-5-13(17)7-15(19)9(11)2;1-2-4-5-3-1;;;/h7-13H,1-6H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyIPHCRYLWURBSQM-UHFFFAOYSA-L
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.71
LogP ≤ 57.65
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(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87101662) is bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cc1c(Cl)cc(Cl)cc1C(=[Zr+2])c1cc(Cl)cc(Cl)c1C.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is IPHCRYLWURBSQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H10Cl4.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-10(4-12(16)6-14(8)18)3-11-5-13(17)7-15(19)9(11)2;1-2-4-5-3-1;;;/h7-13H,1-6H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 836.71 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dichloro-2-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87101662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).