bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride

C28H46Cl2Zr — CID 87360379

IUPACbis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCC(C)(CC)C1=[C-]CC(C)=C1C.CCCC(C)(CC)C1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H23.2ClH.Zr/c2*1-6-10-14(5,7-2)13-9-8-11(3)12(13)4;;;/h2*6-8,10H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGBGPGNXLWLTVBR-UHFFFAOYSA-L
MW544.81 g/mol
LogP3.35
Rot. Bonds8

About bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride

bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 87360379) has the molecular formula C28H46Cl2Zr and a molecular weight of 544.81 g/mol. Its IUPAC name is bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID87360379
Molecular FormulaC28H46Cl2Zr
Molecular Weight544.81 g/mol
Exact Mass542.20
IUPAC Namebis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCC(C)(CC)C1=[C-]CC(C)=C1C.CCCC(C)(CC)C1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C14H23.2ClH.Zr/c2*1-6-10-14(5,7-2)13-9-8-11(3)12(13)4;;;/h2*6-8,10H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGBGPGNXLWLTVBR-UHFFFAOYSA-L
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.81
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);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

titanium;1,2,3-trimethylcyclopenta-1,3-diene
CID 173208419
1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene
CID 89419945
3-chloro-2-methyl-4-(3-methylhexan-3-yl)thiophene
CID 146378598
2-methyl-4-(3-methylhexan-3-yl)thiophene
CID 146378447
dimethylsilylidenetitanium(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene);dichloride
CID 87100976
2-(3-ethylhexan-3-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
CID 175553803
2-(4-ethylheptan-4-yl)cyclopenta-1,3-diene;zirconium(3+);dichloride
CID 175553821
3-ethyl-1-[2-(3-ethyl-2-methylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methylcyclopenta-1,3-diene;titanium(4+);dichloride
CID 87713959
3,3-dimethylhexane
CID 11233
4-(3-methylhexan-3-yl)-1,3-thiazole
CID 90363109
3-methyl-5-(3-methylhexan-3-yl)pyridine
CID 126590839
5-methyl-2-(3-methylhexan-3-yl)pyridine
CID 170075857

Frequently Asked Questions

What is the IUPAC name of bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride (CID 87360379) is bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is CCCC(C)(CC)C1=[C-]CC(C)=C1C.CCCC(C)(CC)C1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is GBGPGNXLWLTVBR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H23.2ClH.Zr/c2*1-6-10-14(5,7-2)13-9-8-11(3)12(13)4;;;/h2*6-8,10H2,1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 544.81 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-dimethyl-3-(3-methylhexan-3-yl)cyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 87360379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).