3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride

C35H36Cl2Zr-2 — CID 87449287

IUPAC3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
SMILESC=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CC(=[Zr+2])c1ccccc1.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C10H15.C8H8.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;;/h3-11H,1-2H2;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDFBKJKLXSONILP-UHFFFAOYSA-L
MW618.80 g/mol
LogP3.75
Rot. Bonds3

About 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride

3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride (PubChem CID 87449287) has the molecular formula C35H36Cl2Zr-2 and a molecular weight of 618.80 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
PubChem CID87449287
Molecular FormulaC35H36Cl2Zr-2
Molecular Weight618.80 g/mol
Exact Mass616.13
IUPAC Name3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
SMILESC=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CC(=[Zr+2])c1ccccc1.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-]
InChIInChI=1S/C17H13.C10H15.C8H8.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;;/h3-11H,1-2H2;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDFBKJKLXSONILP-UHFFFAOYSA-L
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.80
LogP ≤ 53.75
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 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride?
The IUPAC name of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride (CID 87449287) is 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride.
What is the SMILES notation for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride?
The canonical SMILES for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride is C=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CC(=[Zr+2])c1ccccc1.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].
What is the InChIKey of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride?
The InChIKey is DFBKJKLXSONILP-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C10H15.C8H8.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-8-5-6-9(7-8)10(2,3)4;1-2-8-6-4-3-5-7-8;;;/h3-11H,1-2H2;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride?
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride has a molecular weight of 618.80 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87449287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).