difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide

C23H30F2Zr — CID 154603971

IUPACdifluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide
SMILESCC[c-]1c(C)c(C)c(C)c1C.Cc1cc2c(C)ccc(C)c2[cH-]1.F[Zr+2]F
InChIInChI=1S/C12H13.C11H17.2FH.Zr/c1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-6-11-9(4)7(2)8(3)10(11)5;;;/h4-7H,1-3H3;6H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyAKRMKUTYHGKNDN-UHFFFAOYSA-L
MW435.71 g/mol
LogP7.52
Rot. Bonds1

About difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide

difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide (PubChem CID 154603971) has the molecular formula C23H30F2Zr and a molecular weight of 435.71 g/mol. Its IUPAC name is difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide.

Molecular Properties

Compound Namedifluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide
PubChem CID154603971
Molecular FormulaC23H30F2Zr
Molecular Weight435.71 g/mol
Exact Mass434.14
IUPAC Namedifluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide
SMILESCC[c-]1c(C)c(C)c(C)c1C.Cc1cc2c(C)ccc(C)c2[cH-]1.F[Zr+2]F
InChIInChI=1S/C12H13.C11H17.2FH.Zr/c1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-6-11-9(4)7(2)8(3)10(11)5;;;/h4-7H,1-3H3;6H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyAKRMKUTYHGKNDN-UHFFFAOYSA-L
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.71
LogP ≤ 57.52
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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Frequently Asked Questions

What is the IUPAC name of difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide?
The IUPAC name of difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide (CID 154603971) is difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide.
What is the SMILES notation for difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide?
The canonical SMILES for difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide is CC[c-]1c(C)c(C)c(C)c1C.Cc1cc2c(C)ccc(C)c2[cH-]1.F[Zr+2]F.
What is the InChIKey of difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide?
The InChIKey is AKRMKUTYHGKNDN-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H13.C11H17.2FH.Zr/c1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-6-11-9(4)7(2)8(3)10(11)5;;;/h4-7H,1-3H3;6H2,1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide?
difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide has a molecular weight of 435.71 g/mol, XLogP of 7.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2,4,7-trimethyl-1H-inden-1-ide is sourced from PubChem (CID 154603971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).