2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)

C26H22Zr — CID 173229524

IUPAC2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)
SMILESCc1cc2ccccc2[cH-]1.[C-](=C\C=Cc1ccccc1)\c1ccccc1.[Zr+2]
InChIInChI=1S/C16H13.C10H9.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-8-6-9-4-2-3-5-10(9)7-8;/h1-13H;2-7H,1H3;/q2*-1;+2
InChIKeySHISZXAYLAZSHG-UHFFFAOYSA-N
MW425.69 g/mol
LogP6.97
Rot. Bonds3

About 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)

2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+) (PubChem CID 173229524) has the molecular formula C26H22Zr and a molecular weight of 425.69 g/mol. Its IUPAC name is 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+).

Molecular Properties

Compound Name2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)
PubChem CID173229524
Molecular FormulaC26H22Zr
Molecular Weight425.69 g/mol
Exact Mass424.08
IUPAC Name2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)
SMILESCc1cc2ccccc2[cH-]1.[C-](=C\C=Cc1ccccc1)\c1ccccc1.[Zr+2]
InChIInChI=1S/C16H13.C10H9.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-8-6-9-4-2-3-5-10(9)7-8;/h1-13H;2-7H,1H3;/q2*-1;+2
InChIKeySHISZXAYLAZSHG-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.69
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+) 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

CID 172996651
CID 172996651
chromium(2+);bis(2-methyl-1H-inden-1-ide)
CID 139887885
2-methyl-1H-inden-1-ide;praseodymium
CID 150206996
2-methyl-1H-inden-1-ide;prop-1-ene;zirconium(2+)
CID 174380307
ethane;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 157150414
CID 173020208
CID 173020208
CID 87107737
CID 87107737
carbanide;dimethylsilylidenetitanium;bis(2-methyl-1H-inden-1-ide)
CID 173290342
carbanide;hafnium;hafnium(4+);bis(2-methyl-1H-inden-1-ide);propane
CID 173263871
CID 173182424
CID 173182424
diphenylsilylidenetitanium(2+);bis(2-methyl-1H-inden-1-ide);dichloride
CID 87675549
dichloro-[methyl(phenyl)silylidene]zirconium;2-methyl-1H-inden-1-ide
CID 173179166

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)?
The IUPAC name of 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+) (CID 173229524) is 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+).
What is the SMILES notation for 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)?
The canonical SMILES for 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+) is Cc1cc2ccccc2[cH-]1.[C-](=C\C=Cc1ccccc1)\c1ccccc1.[Zr+2].
What is the InChIKey of 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)?
The InChIKey is SHISZXAYLAZSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13.C10H9.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-8-6-9-4-2-3-5-10(9)7-8;/h1-13H;2-7H,1H3;/q2*-1;+2.
What are the key properties of 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+)?
2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+) has a molecular weight of 425.69 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-inden-1-ide;4-phenylbuta-1,3-dienylbenzene;zirconium(2+) is sourced from PubChem (CID 173229524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).