2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

C28H34Cl2Zr — CID 87787565

IUPAC2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
SMILESCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H17.C11H17.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-5-9-6-7-10(8-9)11(2,3)4;;;/h5,7-8H,9H2,1-4H3;7-9H,5H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFICSDBRPAAVEFH-UHFFFAOYSA-L
MW532.71 g/mol
LogP1.66
Rot. Bonds1

About 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (PubChem CID 87787565) has the molecular formula C28H34Cl2Zr and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
PubChem CID87787565
Molecular FormulaC28H34Cl2Zr
Molecular Weight532.71 g/mol
Exact Mass530.11
IUPAC Name2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
SMILESCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H17.C11H17.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-5-9-6-7-10(8-9)11(2,3)4;;;/h5,7-8H,9H2,1-4H3;7-9H,5H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyFICSDBRPAAVEFH-UHFFFAOYSA-L
XLogP1.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 51.66
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

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2,5-Diisopropyl-p-xylene
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CID 102750
1,1'-Methylenebis(3-tert-butyl-2,5-dimethylbenzene)
CID 71393928
Pentaethylbenzene
CID 11794
Dichlorozirconium--1,1'-(ethane-1,2-diyl)di(1H-indene) (1/1)
CID 53486413

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (CID 87787565) is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The InChIKey is FICSDBRPAAVEFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H17.C11H17.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-5-9-6-7-10(8-9)11(2,3)4;;;/h5,7-8H,9H2,1-4H3;7-9H,5H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride has a molecular weight of 532.71 g/mol, XLogP of 1.66, 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;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87787565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).