bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)

C46H56O2Zr — CID 87965673

IUPACbis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
SMILESCCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.OCCO.[Zr+2]
InChIInChI=1S/2C22H25.C2H6O2.Zr/c2*1-3-5-8-18-15-20-9-6-10-21(22(20)16-18)19-13-11-17(7-4-2)12-14-19;3-1-2-4;/h2*6,9-16H,3-5,7-8H2,1-2H3;3-4H,1-2H2;/q2*-1;;+2
InChIKeyCOKYYXYXDPJLIG-UHFFFAOYSA-N
MW732.18 g/mol
LogP12.01
Rot. Bonds13

About bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)

bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+) (PubChem CID 87965673) has the molecular formula C46H56O2Zr and a molecular weight of 732.18 g/mol. Its IUPAC name is bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+).

Molecular Properties

Compound Namebis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
PubChem CID87965673
Molecular FormulaC46H56O2Zr
Molecular Weight732.18 g/mol
Exact Mass730.33
IUPAC Namebis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
SMILESCCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.OCCO.[Zr+2]
InChIInChI=1S/2C22H25.C2H6O2.Zr/c2*1-3-5-8-18-15-20-9-6-10-21(22(20)16-18)19-13-11-17(7-4-2)12-14-19;3-1-2-4;/h2*6,9-16H,3-5,7-8H2,1-2H3;3-4H,1-2H2;/q2*-1;;+2
InChIKeyCOKYYXYXDPJLIG-UHFFFAOYSA-N
XLogP12.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.18
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 22507886
CID 22507886
CID 22507980
CID 22507980
4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 142736081
bis(2-butyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173142083
CID 87508406
CID 87508406
CID 173072952
CID 173072952
dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
CID 174443615
CID 173246204
CID 173246204
CID 173192486
CID 173192486
CID 87607690
CID 87607690
CID 173190048
CID 173190048
hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride
CID 87960910

Frequently Asked Questions

What is the IUPAC name of bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)?
The IUPAC name of bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+) (CID 87965673) is bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+).
What is the SMILES notation for bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)?
The canonical SMILES for bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+) is CCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccc(CCC)cc3)cccc2[cH-]1.OCCO.[Zr+2].
What is the InChIKey of bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)?
The InChIKey is COKYYXYXDPJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25.C2H6O2.Zr/c2*1-3-5-8-18-15-20-9-6-10-21(22(20)16-18)19-13-11-17(7-4-2)12-14-19;3-1-2-4;/h2*6,9-16H,3-5,7-8H2,1-2H3;3-4H,1-2H2;/q2*-1;;+2.
What are the key properties of bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)?
bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+) has a molecular weight of 732.18 g/mol, XLogP of 12.01, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+) is sourced from PubChem (CID 87965673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).