1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)

C18H26Zr — CID 154429991

IUPAC1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)
SMILESCCC[c-]1cccc1.Cc1c(C)c(C)[c-](C)c1C.[Zr+2]
InChIInChI=1S/C10H15.C8H11.Zr/c1-6-7(2)9(4)10(5)8(6)3;1-2-5-8-6-3-4-7-8;/h1-5H3;3-4,6-7H,2,5H2,1H3;/q2*-1;+2
InChIKeyGPVBOIVSQHGFDX-UHFFFAOYSA-N
MW333.63 g/mol
LogP5.30
Rot. Bonds2

About 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)

1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+) (PubChem CID 154429991) has the molecular formula C18H26Zr and a molecular weight of 333.63 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Name1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)
PubChem CID154429991
Molecular FormulaC18H26Zr
Molecular Weight333.63 g/mol
Exact Mass332.11
IUPAC Name1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)
SMILESCCC[c-]1cccc1.Cc1c(C)c(C)[c-](C)c1C.[Zr+2]
InChIInChI=1S/C10H15.C8H11.Zr/c1-6-7(2)9(4)10(5)8(6)3;1-2-5-8-6-3-4-7-8;/h1-5H3;3-4,6-7H,2,5H2,1H3;/q2*-1;+2
InChIKeyGPVBOIVSQHGFDX-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.63
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)?
The IUPAC name of 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+) (CID 154429991) is 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+).
What is the SMILES notation for 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)?
The canonical SMILES for 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+) is CCC[c-]1cccc1.Cc1c(C)c(C)[c-](C)c1C.[Zr+2].
What is the InChIKey of 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)?
The InChIKey is GPVBOIVSQHGFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.C8H11.Zr/c1-6-7(2)9(4)10(5)8(6)3;1-2-5-8-6-3-4-7-8;/h1-5H3;3-4,6-7H,2,5H2,1H3;/q2*-1;+2.
What are the key properties of 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+)?
1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+) has a molecular weight of 333.63 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;5-propylcyclopenta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 154429991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).