cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride

C31H40Cl2Zr-2 — CID 158817271

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride
SMILESCCC=[Zr+2].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C23H29.C5H5.C3H6.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;1-3-2;;;/h9,12-13H,11H2,1-8H3;1-5H;1H,3H2,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQZRHOLZIQBAWQE-UHFFFAOYSA-L
MW574.79 g/mol
LogP2.43
Rot. Bonds1

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride (PubChem CID 158817271) has the molecular formula C31H40Cl2Zr-2 and a molecular weight of 574.79 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride
PubChem CID158817271
Molecular FormulaC31H40Cl2Zr-2
Molecular Weight574.79 g/mol
Exact Mass572.16
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride
SMILESCCC=[Zr+2].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C23H29.C5H5.C3H6.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;1-3-2;;;/h9,12-13H,11H2,1-8H3;1-5H;1H,3H2,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQZRHOLZIQBAWQE-UHFFFAOYSA-L
XLogP2.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 52.43
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-dimethyl-1,9-dihydrofluoren-1-ide;hafnium(4+);dichloride
CID 160761527
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CID 172859996
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium
CID 173029604
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87195839
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87215314
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
CID 172812875
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
CID 158413996
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)
CID 140528783
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride
CID 159898395
bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87102011
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride
CID 157175894
bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 87446846

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride (CID 158817271) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride is CCC=[Zr+2].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride?
The InChIKey is QZRHOLZIQBAWQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C5H5.C3H6.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;1-3-2;;;/h9,12-13H,11H2,1-8H3;1-5H;1H,3H2,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride has a molecular weight of 574.79 g/mol, XLogP of 2.43, 1 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-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride is sourced from PubChem (CID 158817271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).