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

C14H18Zr — CID 160781106

IUPAC1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)
SMILESCCCCc1ccc[cH-]1.[Zr+2].c1cc[cH-]c1
InChIInChI=1S/C9H13.C5H5.Zr/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;/q2*-1;+2
InChIKeySAOVUWZNUQQZSN-UHFFFAOYSA-N
MW277.52 g/mol
LogP4.15
Rot. Bonds3

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

1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+) (PubChem CID 160781106) has the molecular formula C14H18Zr and a molecular weight of 277.52 g/mol. Its IUPAC name is 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Name1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)
PubChem CID160781106
Molecular FormulaC14H18Zr
Molecular Weight277.52 g/mol
Exact Mass276.05
IUPAC Name1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)
SMILESCCCCc1ccc[cH-]1.[Zr+2].c1cc[cH-]c1
InChIInChI=1S/C9H13.C5H5.Zr/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;/q2*-1;+2
InChIKeySAOVUWZNUQQZSN-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 15818168
bis(1-butylcyclopenta-1,3-diene);titanium(2+)
CID 159034563
1-butylcyclopenta-1,3-diene;hafnium;dichloride
CID 158111562
1-butylcyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;hafnium
CID 159836461
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)
CID 158425744
cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-ylethanol;iron
CID 73169264
cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-ylethyl(triethoxy)silane;iron(2+)
CID 157273131
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutanoyl chloride;iron(2+)
CID 175736486
CID 160643326
CID 160643326
cyclopenta-1,3-diene;dibutyl(cyclopenta-1,3-dien-1-yl)phosphane;iron(2+)
CID 160916773
carbanide;bis(cyclopenta-1,3-diene);1-ethylcyclopenta-1,3-diene;bis(iron(4+));methane;1-methylcyclopenta-1,3-diene
CID 158519657
N-butylcyclopenta-1,3-dien-1-amine;cyclopenta-1,3-diene;iron(2+)
CID 159037624

Frequently Asked Questions

What is the IUPAC name of 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)?
The IUPAC name of 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+) (CID 160781106) is 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+).
What is the SMILES notation for 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)?
The canonical SMILES for 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+) is CCCCc1ccc[cH-]1.[Zr+2].c1cc[cH-]c1.
What is the InChIKey of 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)?
The InChIKey is SAOVUWZNUQQZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C5H5.Zr/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;/q2*-1;+2.
What are the key properties of 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)?
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+) has a molecular weight of 277.52 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 160781106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).