cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C30H36Cl2Zr-2 — CID 160838199

IUPACcyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Zr+2]=C1CCC1.c1cc[cH-]c1
InChIInChI=1S/C21H25.C5H5.C4H6.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;1-2-4-3-1;;;/h7-10,12H,11H2,1-6H3;1-5H;1-3H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyTUUPVUQLRXCTSB-UHFFFAOYSA-L
MW558.75 g/mol
LogP1.96
Rot. Bonds

About cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 160838199) has the molecular formula C30H36Cl2Zr-2 and a molecular weight of 558.75 g/mol. Its IUPAC name is cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namecyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID160838199
Molecular FormulaC30H36Cl2Zr-2
Molecular Weight558.75 g/mol
Exact Mass556.13
IUPAC Namecyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Zr+2]=C1CCC1.c1cc[cH-]c1
InChIInChI=1S/C21H25.C5H5.C4H6.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;1-2-4-3-1;;;/h7-10,12H,11H2,1-6H3;1-5H;1-3H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyTUUPVUQLRXCTSB-UHFFFAOYSA-L
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.75
LogP ≤ 51.96
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;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
CID 159290253
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethyl-2,4-diphenylpentan-3-ylidene)zirconium(2+);dichloride
CID 162198144
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride
CID 172743184
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)
CID 175704724
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
CID 172714305
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)
CID 175704713
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 158127527
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 160540269
cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87140189
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
CID 87465116
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161414728

Frequently Asked Questions

What is the IUPAC name of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 160838199) is cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Zr+2]=C1CCC1.c1cc[cH-]c1.
What is the InChIKey of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is TUUPVUQLRXCTSB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C5H5.C4H6.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;1-2-4-3-1;;;/h7-10,12H,11H2,1-6H3;1-5H;1-3H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 558.75 g/mol, XLogP of 1.96, 0 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;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 160838199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).