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

C36H36Cl4Zr-4 — CID 87363775

IUPAC2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;6-8H,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyXLPZHYYHRAHWCT-UHFFFAOYSA-N
MW701.72 g/mol
LogP11.12
Rot. Bonds

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

2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87363775) has the molecular formula C36H36Cl4Zr-4 and a molecular weight of 701.72 g/mol. Its IUPAC name is 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87363775
Molecular FormulaC36H36Cl4Zr-4
Molecular Weight701.72 g/mol
Exact Mass698.06
IUPAC Name2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;6-8H,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyXLPZHYYHRAHWCT-UHFFFAOYSA-N
XLogP11.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.72
LogP ≤ 511.12
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-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87364075
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;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215572
bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride
CID 87466691
bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 87215680
benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87466571
2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium
CID 140511657
3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride
CID 87449522
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215001
bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87776098
2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87215480
2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87502434

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87363775) is 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is XLPZHYYHRAHWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C10H15.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-5,7-8H,9H2;6-8H,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 701.72 g/mol, XLogP of 11.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87363775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).