cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride

C42H44Cl2Zr-2 — CID 87102160

IUPACcyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCC1
InChIInChI=1S/C33H33.C5H5.C4H6.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-2-4-5-3-1;1-2-4-3-1;;;/h7-21H,1-6H3;1-3H,4H2;1-3H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUZIJNMMYPFKNJI-UHFFFAOYSA-L
MW710.94 g/mol
LogP5.84
Rot. Bonds2

About cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride

cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride (PubChem CID 87102160) has the molecular formula C42H44Cl2Zr-2 and a molecular weight of 710.94 g/mol. Its IUPAC name is cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namecyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride
PubChem CID87102160
Molecular FormulaC42H44Cl2Zr-2
Molecular Weight710.94 g/mol
Exact Mass708.19
IUPAC Namecyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCC1
InChIInChI=1S/C33H33.C5H5.C4H6.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-2-4-5-3-1;1-2-4-3-1;;;/h7-21H,1-6H3;1-3H,4H2;1-3H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUZIJNMMYPFKNJI-UHFFFAOYSA-L
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 55.84
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-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87448125
bis(cyclopenta-1,3-diene);3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;diphenylsilylidenezirconium;diphenylsilylidenezirconium(2+);tetrachloride
CID 173195708
bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
CID 87161274
[(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide
CID 87678802
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)
CID 173135092
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
CID 87161655
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride
CID 87249109
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dichloride
CID 87249093
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;methylidenezirconium(2+);phenylmethylbenzene;dichloride
CID 87754720
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-9H-fluoren-9-ide;dihydrochloride
CID 89124051
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);2,7-diphenyl-9H-fluoren-9-ide
CID 173272622
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,5-diphenylpentan-3-ylidenezirconium(2+);dichloride
CID 87102129

Frequently Asked Questions

What is the IUPAC name of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride (CID 87102160) is cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCC1.
What is the InChIKey of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride?
The InChIKey is UZIJNMMYPFKNJI-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H33.C5H5.C4H6.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-2-4-5-3-1;1-2-4-3-1;;;/h7-21H,1-6H3;1-3H,4H2;1-3H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride?
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride has a molecular weight of 710.94 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87102160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).