benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride

C27H28Cl2Zr-2 — CID 22012837

IUPACbenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C9H13.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;1-2-4-5-3-1;;;/h1-10H;6H,1-4H3;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyBMDFBPXNLKKHHO-UHFFFAOYSA-L
MW514.65 g/mol
LogP0.84
Rot. Bonds2

About benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (PubChem CID 22012837) has the molecular formula C27H28Cl2Zr-2 and a molecular weight of 514.65 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
PubChem CID22012837
Molecular FormulaC27H28Cl2Zr-2
Molecular Weight514.65 g/mol
Exact Mass512.06
IUPAC Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C9H13.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;1-2-4-5-3-1;;;/h1-10H;6H,1-4H3;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyBMDFBPXNLKKHHO-UHFFFAOYSA-L
XLogP0.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride with MolForge

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Related Compounds

benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 21465836
bis(cyclopenta-1,3-diene);bis(diphenylsilylidenehafnium(2+));bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dihydrochloride
CID 173383361
cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
CID 87394900
CID 173067058
CID 173067058
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
benzamide;carbanide;silane;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 173229630
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride
CID 87249093
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 87775198
benzoic acid;carbanide;cyclopenta-1,3-diene;titanium
CID 173275029
CID 23124176
CID 23124176
1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87514830

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (CID 22012837) is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is CC1=[C-]C(C)C(C)=C1C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The InChIKey is BMDFBPXNLKKHHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.C9H13.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;1-2-4-5-3-1;;;/h1-10H;6H,1-4H3;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride has a molecular weight of 514.65 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 22012837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).