bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)

C18H26Zr — CID 173020507

IUPACbis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCC[c-]1ccc(C)c1.CCC[c-]1ccc(C)c1.[Zr+2]
InChIInChI=1S/2C9H13.Zr/c2*1-3-4-9-6-5-8(2)7-9;/h2*5-7H,3-4H2,1-2H3;/q2*-1;+2
InChIKeyXFGLKZVPSHOUFZ-UHFFFAOYSA-N
MW333.63 g/mol
LogP5.33
Rot. Bonds4

About bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)

bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 173020507) has the molecular formula C18H26Zr and a molecular weight of 333.63 g/mol. Its IUPAC name is bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID173020507
Molecular FormulaC18H26Zr
Molecular Weight333.63 g/mol
Exact Mass332.11
IUPAC Namebis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCC[c-]1ccc(C)c1.CCC[c-]1ccc(C)c1.[Zr+2]
InChIInChI=1S/2C9H13.Zr/c2*1-3-4-9-6-5-8(2)7-9;/h2*5-7H,3-4H2,1-2H3;/q2*-1;+2
InChIKeyXFGLKZVPSHOUFZ-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.63
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+) 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(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+)
CID 154068384
bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 52987681
5-ethyl-2-methylcyclopenta-1,3-diene;zirconium
CID 154080845
1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)
CID 154429991
bis(5-propylcyclopenta-1,3-diene);titanium(2+)
CID 154426293
hafnium;5-propylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene
CID 154431533
2,5-dimethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 159160331
CID 172746450
CID 172746450
methane;propane;1,4-xylene
CID 160778309
methane;propane;1,4-xylene
CID 143560264
bis(N,N-diethylethanamine);1,4-xylene;dihydrochloride
CID 173431091
N,N-dipropylpropan-1-amine;toluene
CID 142167047

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+) (CID 173020507) is bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+) is CCC[c-]1ccc(C)c1.CCC[c-]1ccc(C)c1.[Zr+2].
What is the InChIKey of bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is XFGLKZVPSHOUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.Zr/c2*1-3-4-9-6-5-8(2)7-9;/h2*5-7H,3-4H2,1-2H3;/q2*-1;+2.
What are the key properties of bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+)?
bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 333.63 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-5-propylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 173020507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).