bis(2-butylcyclopenta-1,3-diene);zirconium(2+)

C18H26Zr — CID 21225703

IUPACbis(2-butylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Zr+2]
InChIInChI=1S/2C9H13.Zr/c2*1-2-3-6-9-7-4-5-8-9;/h2*4,7H,2-3,5-6H2,1H3;/q2*-1;+2
InChIKeyMMBRTIXPMXDBPQ-UHFFFAOYSA-N
MW333.63 g/mol
LogP5.73
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);zirconium(2+)

bis(2-butylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 21225703) has the molecular formula C18H26Zr and a molecular weight of 333.63 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID21225703
Molecular FormulaC18H26Zr
Molecular Weight333.63 g/mol
Exact Mass332.11
IUPAC Namebis(2-butylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Zr+2]
InChIInChI=1S/2C9H13.Zr/c2*1-2-3-6-9-7-4-5-8-9;/h2*4,7H,2-3,5-6H2,1H3;/q2*-1;+2
InChIKeyMMBRTIXPMXDBPQ-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2-butylcyclopenta-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

Frequently Asked Questions

What is the IUPAC name of bis(2-butylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);zirconium(2+) (CID 21225703) is bis(2-butylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);zirconium(2+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Zr+2].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is MMBRTIXPMXDBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.Zr/c2*1-2-3-6-9-7-4-5-8-9;/h2*4,7H,2-3,5-6H2,1H3;/q2*-1;+2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);zirconium(2+)?
bis(2-butylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 333.63 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 21225703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).