2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

C28H34Cl2Zr-2 — CID 87215480

IUPAC2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CCCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C12H19.C3H6.2ClH.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;1-3-2;;;/h1-5,7-8H,9H2;8-10H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDWYYRBURCIQRCP-UHFFFAOYSA-L
MW532.71 g/mol
LogP1.56
Rot. Bonds2

About 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87215480) has the molecular formula C28H34Cl2Zr-2 and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
PubChem CID87215480
Molecular FormulaC28H34Cl2Zr-2
Molecular Weight532.71 g/mol
Exact Mass530.11
IUPAC Name2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CCCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C12H19.C3H6.2ClH.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;1-3-2;;;/h1-5,7-8H,9H2;8-10H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDWYYRBURCIQRCP-UHFFFAOYSA-L
XLogP1.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 87215680
2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215572
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 87215520
5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215076
2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 18512565
2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87364075
2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 23124280
2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)
CID 173160689
3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 172785820
benzhydrylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 18355742
2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87363775
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
CID 87465057

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87215480) is 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CCCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is DWYYRBURCIQRCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H19.C3H6.2ClH.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;1-3-2;;;/h1-5,7-8H,9H2;8-10H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 532.71 g/mol, XLogP of 1.56, 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;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87215480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).