cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride

C33H40Cl2Zr-2 — CID 87774476

IUPACcyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
SMILESCC(C(=[Zr+2])C(C)C1CCCC1)C1CCCC1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C15H26.C13H9.C5H5.2ClH.Zr/c1-12(14-7-3-4-8-14)11-13(2)15-9-5-6-10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h12-15H,3-10H2,1-2H3;1-9H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyQISXKIRIQGJCQC-UHFFFAOYSA-L
MW598.81 g/mol
LogP3.38
Rot. Bonds4

About cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride

cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride (PubChem CID 87774476) has the molecular formula C33H40Cl2Zr-2 and a molecular weight of 598.81 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
PubChem CID87774476
Molecular FormulaC33H40Cl2Zr-2
Molecular Weight598.81 g/mol
Exact Mass596.16
IUPAC Namecyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
SMILESCC(C(=[Zr+2])C(C)C1CCCC1)C1CCCC1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C15H26.C13H9.C5H5.2ClH.Zr/c1-12(14-7-3-4-8-14)11-13(2)15-9-5-6-10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h12-15H,3-10H2,1-2H3;1-9H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyQISXKIRIQGJCQC-UHFFFAOYSA-L
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.81
LogP ≤ 53.38
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 cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride (CID 87774476) is cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride is CC(C(=[Zr+2])C(C)C1CCCC1)C1CCCC1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The InChIKey is QISXKIRIQGJCQC-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H26.C13H9.C5H5.2ClH.Zr/c1-12(14-7-3-4-8-14)11-13(2)15-9-5-6-10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h12-15H,3-10H2,1-2H3;1-9H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride has a molecular weight of 598.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87774476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).