tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)

C24H40O3Zr — CID 173370282

IUPACtris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)
SMILESCCCC[O-].CCCC[O-].CCCC[O-].[CH2-]C(C1=CC=CC1)C1=CC=CC1.[Zr+4]
InChIInChI=1S/C12H13.3C4H9O.Zr/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;3*1-2-3-4-5;/h2-6,8,10H,1,7,9H2;3*2-4H2,1H3;/q4*-1;+4
InChIKeyFDDIOUGLXDAJEU-UHFFFAOYSA-N
MW467.81 g/mol
LogP3.65
Rot. Bonds8

About tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)

tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+) (PubChem CID 173370282) has the molecular formula C24H40O3Zr and a molecular weight of 467.81 g/mol. Its IUPAC name is tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+).

Molecular Properties

Compound Nametris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)
PubChem CID173370282
Molecular FormulaC24H40O3Zr
Molecular Weight467.81 g/mol
Exact Mass466.20
IUPAC Nametris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)
SMILESCCCC[O-].CCCC[O-].CCCC[O-].[CH2-]C(C1=CC=CC1)C1=CC=CC1.[Zr+4]
InChIInChI=1S/C12H13.3C4H9O.Zr/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;3*1-2-3-4-5;/h2-6,8,10H,1,7,9H2;3*2-4H2,1H3;/q4*-1;+4
InChIKeyFDDIOUGLXDAJEU-UHFFFAOYSA-N
XLogP3.65
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+) with MolForge

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Launch Full Analysis

Related Compounds

1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)
CID 173327011
1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride
CID 173014987
1-cyclopenta-1,3-dien-1-yltridecan-1-ol
CID 23569005
1-(1-cyclopenta-1,3-dien-1-ylbutyl)cyclopenta-1,3-diene;zirconium
CID 173316758
butan-1-olate;hydride;zirconium(4+)
CID 22376038
zinc;hexakis(butan-1-olate);zirconium(4+)
CID 22763682
tetrakis(butan-1-olate);tetrakis(propan-2-olate);bis(zirconium(4+))
CID 159358567
1-[1-[(2-methylpropan-2-yl)oxy]hexyl]cyclopenta-1,3-diene
CID 66772825
CID 22242269
CID 22242269
tetrakis(butan-1-olate);germanium(4+)
CID 91868535
tetrakis(butan-1-olate);hafnium(4+)
CID 10140113
tetrakis(butan-1-olate);vanadium(4+)
CID 14438320

Frequently Asked Questions

What is the IUPAC name of tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)?
The IUPAC name of tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+) (CID 173370282) is tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+).
What is the SMILES notation for tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)?
The canonical SMILES for tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+) is CCCC[O-].CCCC[O-].CCCC[O-].[CH2-]C(C1=CC=CC1)C1=CC=CC1.[Zr+4].
What is the InChIKey of tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)?
The InChIKey is FDDIOUGLXDAJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13.3C4H9O.Zr/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;3*1-2-3-4-5;/h2-6,8,10H,1,7,9H2;3*2-4H2,1H3;/q4*-1;+4.
What are the key properties of tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+)?
tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+) has a molecular weight of 467.81 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butan-1-olate);1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+) is sourced from PubChem (CID 173370282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).