difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene

C28H32F2Zr — CID 154603991

IUPACdifluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene
SMILESCCCc1c(C)c(C)c(C)[c-]1C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.F[Zr+2]F
InChIInChI=1S/C16H13.C12H19.2FH.Zr/c1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-6-7-12-10(4)8(2)9(3)11(12)5;;;/h2-11H,1H3;6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyANWXCWFYBKSKND-UHFFFAOYSA-L
MW497.78 g/mol
LogP8.96
Rot. Bonds3

About difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene

difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene (PubChem CID 154603991) has the molecular formula C28H32F2Zr and a molecular weight of 497.78 g/mol. Its IUPAC name is difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene.

Molecular Properties

Compound Namedifluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene
PubChem CID154603991
Molecular FormulaC28H32F2Zr
Molecular Weight497.78 g/mol
Exact Mass496.15
IUPAC Namedifluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene
SMILESCCCc1c(C)c(C)c(C)[c-]1C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.F[Zr+2]F
InChIInChI=1S/C16H13.C12H19.2FH.Zr/c1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-6-7-12-10(4)8(2)9(3)11(12)5;;;/h2-11H,1H3;6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyANWXCWFYBKSKND-UHFFFAOYSA-L
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.78
LogP ≤ 58.96
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

2-methyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
CID 172860989
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 158087222
CID 173284099
CID 173284099
CID 173314158
CID 173314158
CID 173168918
CID 173168918
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
dichloro(propylidene)zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide)
CID 87925767
cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 160745870
CID 87993698
CID 87993698
4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 142736081

Frequently Asked Questions

What is the IUPAC name of difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene?
The IUPAC name of difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene (CID 154603991) is difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene.
What is the SMILES notation for difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene?
The canonical SMILES for difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene is CCCc1c(C)c(C)c(C)[c-]1C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.F[Zr+2]F.
What is the InChIKey of difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene?
The InChIKey is ANWXCWFYBKSKND-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13.C12H19.2FH.Zr/c1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-6-7-12-10(4)8(2)9(3)11(12)5;;;/h2-11H,1H3;6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene?
difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene has a molecular weight of 497.78 g/mol, XLogP of 8.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for difluorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene is sourced from PubChem (CID 154603991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).