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

C38H40Cl4Zr-4 — CID 87215572

IUPAC2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C12H19.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-10-7-8-11(9-10)12(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;8-10H,5-6H2,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyZFDZESMLUUQWKP-UHFFFAOYSA-N
MW729.77 g/mol
LogP11.90
Rot. Bonds2

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

2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87215572) has the molecular formula C38H40Cl4Zr-4 and a molecular weight of 729.77 g/mol. Its IUPAC name is 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87215572
Molecular FormulaC38H40Cl4Zr-4
Molecular Weight729.77 g/mol
Exact Mass726.10
IUPAC Name2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C12H19.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-10-7-8-11(9-10)12(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;8-10H,5-6H2,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyZFDZESMLUUQWKP-UHFFFAOYSA-N
XLogP11.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.77
LogP ≤ 511.90
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

5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215076
2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87215480
2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87363775
2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87364075
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215861
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215394
bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 87215680
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 87215520
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215654
2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride
CID 87215889
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215001
benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride
CID 87215863

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87215572) is 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is ZFDZESMLUUQWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C12H19.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-10-7-8-11(9-10)12(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;8-10H,5-6H2,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 729.77 g/mol, XLogP of 11.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).