benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride

C36H34Cl2Zr-2 — CID 87109660

IUPACbenzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]CC(C)=C1C.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13.C13H10.C8H11.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-4-5-7(2)8(6)3;;;/h3-9H,1-2H3;1-10H;4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJLXKJVUKXLESHB-UHFFFAOYSA-L
MW628.80 g/mol
LogP3.61
Rot. Bonds2

About benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride (PubChem CID 87109660) has the molecular formula C36H34Cl2Zr-2 and a molecular weight of 628.80 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride
PubChem CID87109660
Molecular FormulaC36H34Cl2Zr-2
Molecular Weight628.80 g/mol
Exact Mass626.11
IUPAC Namebenzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]CC(C)=C1C.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13.C13H10.C8H11.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-4-5-7(2)8(6)3;;;/h3-9H,1-2H3;1-10H;4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJLXKJVUKXLESHB-UHFFFAOYSA-L
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.80
LogP ≤ 53.61
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 benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride (CID 87109660) is benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride is CC1=[C-]CC(C)=C1C.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is JLXKJVUKXLESHB-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.C13H10.C8H11.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-4-5-7(2)8(6)3;;;/h3-9H,1-2H3;1-10H;4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 628.80 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87109660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).