2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

C37H52Cl2Zr-2 — CID 87215921

IUPAC2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C11H17.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;1-5-9-6-7-10(8-9)11(2,3)4;1-3-2;;;/h9-13H,1-8H3;7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPTVPLVBMMYUJER-UHFFFAOYSA-L
MW658.95 g/mol
LogP5.04
Rot. Bonds1

About 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87215921) has the molecular formula C37H52Cl2Zr-2 and a molecular weight of 658.95 g/mol. Its IUPAC name is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
PubChem CID87215921
Molecular FormulaC37H52Cl2Zr-2
Molecular Weight658.95 g/mol
Exact Mass656.25
IUPAC Name2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C11H17.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;1-5-9-6-7-10(8-9)11(2,3)4;1-3-2;;;/h9-13H,1-8H3;7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPTVPLVBMMYUJER-UHFFFAOYSA-L
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.95
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride with MolForge

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Related Compounds

3'-Methyl-1,2-cyclopentenophenanthrene
CID 196984
1-Methyl-5-phenyl-2,3-dihydro-1H-indene
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2,7-Di-tert-butylfluorene
CID 4090082
3,6-DI-Tert-butylfluorene
CID 11140437
3-Ethyl-2,3-dihydro-6-methyl-1H-cyclopent(a)anthracene
CID 199838
1H-Cyclopent(a)anthracene, 2,3-dihydro-3,6-dimethyl-
CID 3047213
Zirconium(4+) chloride 2-methyl-1H-inden-1-ide (1/2/2)
CID 22909881
rac-Methylene-bis(3-tert-butyl-1H-inden-1-yl)zirconium dichloride
CID 87929034
tributyl-[(Z)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]stannane
CID 134974318
(3R,3aR,11bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,11b-octahydrocyclopenta[a]anthracene
CID 16083158
Acenaphthylene, 4,7-bis(1,1-dimethylethyl)-1,2-dihydro-
CID 2801638
1,2-Dihydro-5-pentadecylacenaphthylene
CID 632484

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87215921) is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[Cl-].[Cl-].
What is the InChIKey of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is PTVPLVBMMYUJER-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C11H17.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;1-5-9-6-7-10(8-9)11(2,3)4;1-3-2;;;/h9-13H,1-8H3;7-9H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?
2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 658.95 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87215921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).