benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium

C25H26Zr-4 — CID 22673370

IUPACbenzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium
SMILESC=[Zr].CC1=C(C)C[C-]=C1.[C-]1=CC=CC1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C7H9.2C6H5.C5H5.CH2.Zr/c1-6-4-3-5-7(6)2;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;/h4H,5H2,1-2H3;2*1-5H;1-3H,4H2;1H2;/q4*-1;;
InChIKeyWYGLLXYLAHGYTD-UHFFFAOYSA-N
MW417.71 g/mol
LogP6.33
Rot. Bonds

About benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium

benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium (PubChem CID 22673370) has the molecular formula C25H26Zr-4 and a molecular weight of 417.71 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium
PubChem CID22673370
Molecular FormulaC25H26Zr-4
Molecular Weight417.71 g/mol
Exact Mass416.11
IUPAC Namebenzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium
SMILESC=[Zr].CC1=C(C)C[C-]=C1.[C-]1=CC=CC1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C7H9.2C6H5.C5H5.CH2.Zr/c1-6-4-3-5-7(6)2;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;/h4H,5H2,1-2H3;2*1-5H;1-3H,4H2;1H2;/q4*-1;;
InChIKeyWYGLLXYLAHGYTD-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.71
LogP ≤ 56.33
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 benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium?
The IUPAC name of benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium (CID 22673370) is benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium?
The canonical SMILES for benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium is C=[Zr].CC1=C(C)C[C-]=C1.[C-]1=CC=CC1.[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium?
The InChIKey is WYGLLXYLAHGYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.2C6H5.C5H5.CH2.Zr/c1-6-4-3-5-7(6)2;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;/h4H,5H2,1-2H3;2*1-5H;1-3H,4H2;1H2;/q4*-1;;.
What are the key properties of benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium?
benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium has a molecular weight of 417.71 g/mol, XLogP of 6.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium is sourced from PubChem (CID 22673370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).