1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride

About 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride

1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride (PubChem CID 87465684) has the molecular formula C40H44Cl2Zr-2 and a molecular weight of 686.92 g/mol. Its IUPAC name is 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name	1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
PubChem CID	87465684
Molecular Formula	C40H44Cl2Zr-2
Molecular Weight	686.92 g/mol
Exact Mass	684.19
IUPAC Name	1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
SMILES	CC(=[Zr+2])c1ccc(C)cc1.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChI	InChI=1S/C18H25.C13H9.C9H10.2ClH.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-9-6-4-8(2)5-7-9;;;/h4,12,14-16H,5-11H2,1-2H3;1-9H;4-7H,1-2H3;21H;/q2-1;;;;+2/p-2
InChIKey	FSGPMAHWNLTIHN-UHFFFAOYSA-L
XLogP	4.72
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	3
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.92
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The IUPAC name of 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride (CID 87465684) is 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride.

What is the SMILES notation for 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The canonical SMILES for 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccc(C)cc1.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.

What is the InChIKey of 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The InChIKey is FSGPMAHWNLTIHN-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25.C13H9.C9H10.2ClH.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-9-6-4-8(2)5-7-9;;;/h4,12,14-16H,5-11H2,1-2H3;1-9H;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride has a molecular weight of 686.92 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87465684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).