bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)

C28H32Zr — CID 173280665

IUPACbis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)
SMILESCC1=[C-]C(C)=CC1.CC1=[C-]C(C)=CC1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/2C7H9.2C7H7.Zr/c2*1-6-3-4-7(2)5-6;2*1-7-5-3-2-4-6-7;/h2*3H,4H2,1-2H3;2*2-6H,1H2;/q4*-1;+4
InChIKeyQKTKCKVZEAKIST-UHFFFAOYSA-N
MW459.79 g/mol
LogP7.91
Rot. Bonds

About bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)

bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+) (PubChem CID 173280665) has the molecular formula C28H32Zr and a molecular weight of 459.79 g/mol. Its IUPAC name is bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+).

Molecular Properties

Compound Namebis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)
PubChem CID173280665
Molecular FormulaC28H32Zr
Molecular Weight459.79 g/mol
Exact Mass458.16
IUPAC Namebis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)
SMILESCC1=[C-]C(C)=CC1.CC1=[C-]C(C)=CC1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/2C7H9.2C7H7.Zr/c2*1-6-3-4-7(2)5-6;2*1-7-5-3-2-4-6-7;/h2*3H,4H2,1-2H3;2*2-6H,1H2;/q4*-1;+4
InChIKeyQKTKCKVZEAKIST-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.79
LogP ≤ 57.91
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 bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)?
The IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+) (CID 173280665) is bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+).
What is the SMILES notation for bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)?
The canonical SMILES for bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+) is CC1=[C-]C(C)=CC1.CC1=[C-]C(C)=CC1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)?
The InChIKey is QKTKCKVZEAKIST-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9.2C7H7.Zr/c2*1-6-3-4-7(2)5-6;2*1-7-5-3-2-4-6-7;/h2*3H,4H2,1-2H3;2*2-6H,1H2;/q4*-1;+4.
What are the key properties of bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+)?
bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+) has a molecular weight of 459.79 g/mol, XLogP of 7.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylcyclopenta-1,3-diene);methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 173280665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).