dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)

C36H34Cl2Zr-2 — CID 87216524

IUPACdichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)
SMILESCC=[Zr](Cl)Cl.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1
InChIInChI=1S/2C17H15.C2H4.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-2;;;/h2*3-12H,2H2,1H3;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJYTLCYUAWYAYIA-UHFFFAOYSA-L
MW628.80 g/mol
LogP11.31
Rot. Bonds4

About dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)

dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide) (PubChem CID 87216524) has the molecular formula C36H34Cl2Zr-2 and a molecular weight of 628.80 g/mol. Its IUPAC name is dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide).

Molecular Properties

Compound Namedichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)
PubChem CID87216524
Molecular FormulaC36H34Cl2Zr-2
Molecular Weight628.80 g/mol
Exact Mass626.11
IUPAC Namedichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)
SMILESCC=[Zr](Cl)Cl.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1
InChIInChI=1S/2C17H15.C2H4.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-2;;;/h2*3-12H,2H2,1H3;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJYTLCYUAWYAYIA-UHFFFAOYSA-L
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 511.31
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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Related Compounds

dichloro(dimethylstannanylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)
CID 87216418
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 173313790
CID 173313790
carbanide;bis(2-ethyl-4-phenyl-1H-inden-1-ide);hafnium;propane
CID 173162657
CID 87823190
CID 87823190
dimethylsilylidenezirconium(2+);bis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18433941
bis(dimethylsilylidenezirconium(2+));tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18008267
CID 172998737
CID 172998737
CID 173162550
CID 173162550

Frequently Asked Questions

What is the IUPAC name of dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)?
The IUPAC name of dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide) (CID 87216524) is dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide).
What is the SMILES notation for dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)?
The canonical SMILES for dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide) is CC=[Zr](Cl)Cl.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.
What is the InChIKey of dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)?
The InChIKey is JYTLCYUAWYAYIA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H15.C2H4.2ClH.Zr/c2*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-2;;;/h2*3-12H,2H2,1H3;1H,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)?
dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide) has a molecular weight of 628.80 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide) is sourced from PubChem (CID 87216524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).