bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride

C43H48Cl2Zr-2 — CID 87071139

IUPACbis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=CC(C)[C-]=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H14.C7H9.2ClH.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-3-4-7(2)5-6;;;/h7-13H,1-6H3;3-10H,1-2H3;3,5,7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQYLJTZGEYFQERK-UHFFFAOYSA-L
MW726.99 g/mol
LogP5.68
Rot. Bonds2

About bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride

bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride (PubChem CID 87071139) has the molecular formula C43H48Cl2Zr-2 and a molecular weight of 726.99 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride
PubChem CID87071139
Molecular FormulaC43H48Cl2Zr-2
Molecular Weight726.99 g/mol
Exact Mass724.22
IUPAC Namebis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=CC(C)[C-]=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H14.C7H9.2ClH.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-3-4-7(2)5-6;;;/h7-13H,1-6H3;3-10H,1-2H3;3,5,7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQYLJTZGEYFQERK-UHFFFAOYSA-L
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 55.68
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

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CID 1674
Benzo(B)Fluoranthene
CID 9153
Benzo(K)Fluoranthene
CID 9158
Benzo(J)Fluoranthene
CID 9152
Benzo(a)fluoranthene
CID 9146
1,2-Dihydrobenz(j)aceanthrylene
CID 10176
Benzo(ghi)fluoranthene
CID 9144
4H-Cyclopenta(def)chrysene
CID 67458
9,9-Diphenylfluorene
CID 413569
Diindeno(1,2,3-cd:1',2',3'-lm)perylene
CID 96712
3'-Methyl-1,2-cyclopentenophenanthrene
CID 196984
13H-Dibenzo[a,g]fluorene
CID 9159

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride (CID 87071139) is bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=CC(C)[C-]=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is QYLJTZGEYFQERK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H14.C7H9.2ClH.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-3-4-7(2)5-6;;;/h7-13H,1-6H3;3-10H,1-2H3;3,5,7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride?
bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 726.99 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87071139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).