(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium

C12H11Zr- — CID 154195441

IUPAC(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium
SMILESCC1=[C-]CC(c2ccccc2)=C1.[Zr]
InChIInChI=1S/C12H11.Zr/c1-10-7-8-12(9-10)11-5-3-2-4-6-11;/h2-6,9H,8H2,1H3;/q-1;
InChIKeyVYAIIIKZKPXJTJ-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.22
Rot. Bonds1

About (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium

(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium (PubChem CID 154195441) has the molecular formula C12H11Zr- and a molecular weight of 246.44 g/mol. Its IUPAC name is (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium.

Molecular Properties

Compound Name(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium
PubChem CID154195441
Molecular FormulaC12H11Zr-
Molecular Weight246.44 g/mol
Exact Mass244.99
IUPAC Name(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium
SMILESCC1=[C-]CC(c2ccccc2)=C1.[Zr]
InChIInChI=1S/C12H11.Zr/c1-10-7-8-12(9-10)11-5-3-2-4-6-11;/h2-6,9H,8H2,1H3;/q-1;
InChIKeyVYAIIIKZKPXJTJ-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((3-methylcyclopenta-1,3-dien-1-yl)benzene);zirconium(4+);dichloride
CID 174410775
(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride
CID 162047875
carbanide;germylidenezirconium;bis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dihydrochloride
CID 173283737
hafnium(4+);bis((3-methylcyclopenta-1,3-dien-1-yl)benzene);trimethyl(methylsilyl)silane;dichloride
CID 173283156
bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride
CID 21261564
dimethylgermylidenezirconium(2+);(3-methylcyclopenta-1,3-dien-1-yl)benzene;2,3,5-trimethylcyclopenta-1,3-diene;dichloride
CID 21261252
1,3-dimethylcyclopenta-1,3-diene;zirconium
CID 174377210
bis(diphenylsilylidenehafnium(2+));tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride
CID 21261254
tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 21261515
CID 159910475
CID 159910475
carbanide;bis((4-methylcyclopenta-1,4-dien-1-yl)benzene);silylidenetitanium;dihydrochloride
CID 173299806
benzene;1,1'-biphenyl;ethane
CID 158550617

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium?
The IUPAC name of (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium (CID 154195441) is (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium.
What is the SMILES notation for (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium?
The canonical SMILES for (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium is CC1=[C-]CC(c2ccccc2)=C1.[Zr].
What is the InChIKey of (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium?
The InChIKey is VYAIIIKZKPXJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11.Zr/c1-10-7-8-12(9-10)11-5-3-2-4-6-11;/h2-6,9H,8H2,1H3;/q-1;.
What are the key properties of (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium?
(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium has a molecular weight of 246.44 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium is sourced from PubChem (CID 154195441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).