1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)

C18H26Zr — CID 140557001

IUPAC1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)
SMILESCC(C)=[Zr+2].CCCCC1=C(C)C=[C-]C1.[C-]1=CC=CC1
InChIInChI=1S/C10H15.C5H5.C3H6.Zr/c1-3-4-7-10-8-5-6-9(10)2;1-2-4-5-3-1;1-3-2;/h6H,3-4,7-8H2,1-2H3;1-3H,4H2;1-2H3;/q2*-1;;+2
InChIKeyPEXJFFUHZQXQMI-UHFFFAOYSA-N
MW333.63 g/mol
LogP5.31
Rot. Bonds3

About 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)

1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+) (PubChem CID 140557001) has the molecular formula C18H26Zr and a molecular weight of 333.63 g/mol. Its IUPAC name is 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+).

Molecular Properties

Compound Name1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)
PubChem CID140557001
Molecular FormulaC18H26Zr
Molecular Weight333.63 g/mol
Exact Mass332.11
IUPAC Name1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)
SMILESCC(C)=[Zr+2].CCCCC1=C(C)C=[C-]C1.[C-]1=CC=CC1
InChIInChI=1S/C10H15.C5H5.C3H6.Zr/c1-3-4-7-10-8-5-6-9(10)2;1-2-4-5-3-1;1-3-2;/h6H,3-4,7-8H2,1-2H3;1-3H,4H2;1-2H3;/q2*-1;;+2
InChIKeyPEXJFFUHZQXQMI-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.63
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+) with MolForge

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Related Compounds

cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride
CID 87137112
2-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;dimethylsilylidenezirconium(2+)
CID 173079976
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 87394647
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;titanium(2+);dihydrochloride
CID 87743652
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenehafnium(2+);hydrochloride
CID 87676001
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenetitanium(2+);dihydrochloride
CID 87675274
carbanide;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;silylidenezirconium
CID 173079956
carbanide;cyclopenta-1,3-diene;2-pentylcyclopenta-1,3-diene;silylidenezirconium
CID 173079852
2-butyl-5-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hafnium
CID 173380449
carbanide;cyclopenta-1,3-diene;tris(dibutylazanide);titanium(3+)
CID 173323257
bis(cyclopenta-1,3-diene);methanol;titanium(2+)
CID 23439273
bis(cyclopenta-1,3-diene);iron(2+);methanol
CID 175123773

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)?
The IUPAC name of 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+) (CID 140557001) is 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+).
What is the SMILES notation for 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)?
The canonical SMILES for 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+) is CC(C)=[Zr+2].CCCCC1=C(C)C=[C-]C1.[C-]1=CC=CC1.
What is the InChIKey of 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)?
The InChIKey is PEXJFFUHZQXQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.C5H5.C3H6.Zr/c1-3-4-7-10-8-5-6-9(10)2;1-2-4-5-3-1;1-3-2;/h6H,3-4,7-8H2,1-2H3;1-3H,4H2;1-2H3;/q2*-1;;+2.
What are the key properties of 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+)?
1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+) has a molecular weight of 333.63 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylcyclopenta-1,3-diene;cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+) is sourced from PubChem (CID 140557001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).