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

C41H32Cl2Zr-2 — CID 87776177

IUPACcyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C23H18.C13H9.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;1-9H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyLFFQMHXRBCEUBY-UHFFFAOYSA-L
MW686.84 g/mol
LogP4.52
Rot. Bonds4

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

cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride (PubChem CID 87776177) has the molecular formula C41H32Cl2Zr-2 and a molecular weight of 686.84 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
PubChem CID87776177
Molecular FormulaC41H32Cl2Zr-2
Molecular Weight686.84 g/mol
Exact Mass684.09
IUPAC Namecyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C23H18.C13H9.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;1-9H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyLFFQMHXRBCEUBY-UHFFFAOYSA-L
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride with MolForge

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Related Compounds

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride
CID 87102229
cyclopenta-1,3-diene;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
CID 87327978
cyclopenta-1,3-diene;9H-fluoren-9-ide;titanium(4+);dichloride
CID 87101437
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)
CID 173152271
cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)
CID 173080035
cyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenehafnium(2+);dichloride
CID 87337244
CID 23124303
CID 23124303
cyclopenta-1,3-diene;9H-fluoren-9-ide;propane;zirconium(2+);dichloride
CID 86749727
cyclopenta-1,3-diene;9H-fluoren-9-ide;hydride;methylidenehafnium(2+)
CID 173138185
cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride
CID 87902194
cyclopenta-1,3-diene;9H-fluoren-9-ide;propane;titanium(3+)
CID 173221097

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride (CID 87776177) is cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The InChIKey is LFFQMHXRBCEUBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H18.C13H9.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;1-9H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride has a molecular weight of 686.84 g/mol, XLogP of 4.52, 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;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87776177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).