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

C39H42Cl4Zr-4 — CID 87215076

IUPAC5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H21.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;9-11H,5-7H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyJGOPHCZDWCETIV-UHFFFAOYSA-N
MW743.80 g/mol
LogP12.29
Rot. Bonds3

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

5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87215076) has the molecular formula C39H42Cl4Zr-4 and a molecular weight of 743.80 g/mol. Its IUPAC name is 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87215076
Molecular FormulaC39H42Cl4Zr-4
Molecular Weight743.80 g/mol
Exact Mass740.11
IUPAC Name5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H21.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;9-11H,5-7H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyJGOPHCZDWCETIV-UHFFFAOYSA-N
XLogP12.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.80
LogP ≤ 512.29
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

2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215572
2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87363775
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;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87364075
bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 87215680
5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
CID 87215178
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215001
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 87215520
CID 87215423
CID 87215423
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215654
CID 140525530
CID 140525530
bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87776098

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87215076) is 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is JGOPHCZDWCETIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C13H21.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;9-11H,5-7H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 743.80 g/mol, XLogP of 12.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).