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

C31H40Cl2Zr-2 — CID 87195839

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-]
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;1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLBKALCYFZLJZGB-UHFFFAOYSA-L
MW574.79 g/mol
LogP2.33
Rot. Bonds

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

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87195839) 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;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
PubChem CID87195839
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;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-]
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;1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLBKALCYFZLJZGB-UHFFFAOYSA-L
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 52.33
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;2,6-dimethylheptan-4-ylidenezirconium(2+)
CID 140528783
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-dimethyl-1,9-dihydrofluoren-1-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride
CID 87102228
butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87754634
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 87754578
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87249229
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride
CID 87101937
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
CID 87754278
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-diphenyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87448124
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;hafnium(4+);dichloride
CID 160761527
cyclopenta-1,3-diene;nonan-5-ylidenezirconium(2+);2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide
CID 140528866

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;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87195839) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is LBKALCYFZLJZGB-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;1-3H,4H2;1-2H3;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;propan-2-ylidenezirconium(2+);dichloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 574.79 g/mol, XLogP of 2.33, 0 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;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87195839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).