2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C45H54Cl4Zr-4 — CID 87215001

IUPAC2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1
InChIInChI=1S/C21H25.C11H17.2C6H4Cl.CH2.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h7,9-10,12-13H,11H2,1-6H3;7-9H,5H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeySEYDBFMRRLDDHP-UHFFFAOYSA-N
MW827.96 g/mol
LogP14.10
Rot. Bonds1

About 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87215001) has the molecular formula C45H54Cl4Zr-4 and a molecular weight of 827.96 g/mol. Its IUPAC name is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87215001
Molecular FormulaC45H54Cl4Zr-4
Molecular Weight827.96 g/mol
Exact Mass824.20
IUPAC Name2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1
InChIInChI=1S/C21H25.C11H17.2C6H4Cl.CH2.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h7,9-10,12-13H,11H2,1-6H3;7-9H,5H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeySEYDBFMRRLDDHP-UHFFFAOYSA-N
XLogP14.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.96
LogP ≤ 514.10
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87215001) is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1.
What is the InChIKey of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is SEYDBFMRRLDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C11H17.2C6H4Cl.CH2.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h7,9-10,12-13H,11H2,1-6H3;7-9H,5H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 827.96 g/mol, XLogP of 14.10, 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;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).