dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)

C35H32Cl2Zr-2 — CID 87925767

IUPACdichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)
SMILESCCC=[Zr](Cl)Cl.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1
InChIInChI=1S/2C16H13.C3H6.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-3-2;;;/h2*2-11H,1H3;1H,3H2,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCUNQWWYYPCKVRA-UHFFFAOYSA-L
MW614.77 g/mol
LogP11.19
Rot. Bonds3

About dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)

dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide) (PubChem CID 87925767) has the molecular formula C35H32Cl2Zr-2 and a molecular weight of 614.77 g/mol. Its IUPAC name is dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide).

Molecular Properties

Compound Namedichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)
PubChem CID87925767
Molecular FormulaC35H32Cl2Zr-2
Molecular Weight614.77 g/mol
Exact Mass612.09
IUPAC Namedichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)
SMILESCCC=[Zr](Cl)Cl.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1
InChIInChI=1S/2C16H13.C3H6.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-3-2;;;/h2*2-11H,1H3;1H,3H2,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCUNQWWYYPCKVRA-UHFFFAOYSA-L
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 511.19
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

hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173284099
CID 173284099
CID 173314158
CID 173314158
CID 173168918
CID 173168918
dichloro(dimethylsilylidene)zirconium;2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 154075918
dichloro(ethylidene)zirconium;bis(2-ethyl-4-phenyl-1H-inden-1-ide)
CID 87216524
CID 87931857
CID 87931857
CID 87993698
CID 87993698
cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 160745870
CID 150666493
CID 150666493

Frequently Asked Questions

What is the IUPAC name of dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)?
The IUPAC name of dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide) (CID 87925767) is dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide).
What is the SMILES notation for dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)?
The canonical SMILES for dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide) is CCC=[Zr](Cl)Cl.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.
What is the InChIKey of dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)?
The InChIKey is CUNQWWYYPCKVRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H13.C3H6.2ClH.Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-3-2;;;/h2*2-11H,1H3;1H,3H2,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)?
dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide) has a molecular weight of 614.77 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide) is sourced from PubChem (CID 87925767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).