cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride

C41H44Cl2Zr-2 — CID 87775198

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H14.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14;1-2-4-5-3-1;;;/h7-13H,1-6H3;3-11H,2H2,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyPDNCZFCVVALBDI-UHFFFAOYSA-L
MW698.93 g/mol
LogP4.99
Rot. Bonds3

About cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride (PubChem CID 87775198) has the molecular formula C41H44Cl2Zr-2 and a molecular weight of 698.93 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
PubChem CID87775198
Molecular FormulaC41H44Cl2Zr-2
Molecular Weight698.93 g/mol
Exact Mass696.19
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H14.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14;1-2-4-5-3-1;;;/h7-13H,1-6H3;3-11H,2H2,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyPDNCZFCVVALBDI-UHFFFAOYSA-L
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.93
LogP ≤ 54.99
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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Related Compounds

cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride
CID 89103873
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 89103997
[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87101964
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
CID 173229252
bis(3-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 87161721
[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide
CID 87678893
bis(3-iodophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 89103982
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87102734
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dibromide
CID 87960406
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 89124025

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride (CID 87775198) is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride?
The InChIKey is PDNCZFCVVALBDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H14.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-13-8-10-15(11-9-13)12-14-6-4-3-5-7-14;1-2-4-5-3-1;;;/h7-13H,1-6H3;3-11H,2H2,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride has a molecular weight of 698.93 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride is sourced from PubChem (CID 87775198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).