tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)

C42H42F21O6Pr — CID 133109252

IUPACtris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)
SMILESCC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.CC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.CC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.[Pr+3]
InChIInChI=1S/3C14H15F7O2.Pr/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/q;;;+3/p-3/b3*9-7-;
InChIKeyQDHRVAOLZDBFAM-NCJHBDPTSA-K
MW1182.66 g/mol
LogP10.38
Rot. Bonds6

About tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)

tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+) (PubChem CID 133109252) has the molecular formula C42H42F21O6Pr and a molecular weight of 1182.66 g/mol. Its IUPAC name is tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+).

Molecular Properties

Compound Nametris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)
PubChem CID133109252
Molecular FormulaC42H42F21O6Pr
Molecular Weight1182.66 g/mol
Exact Mass1182.17
IUPAC Nametris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)
SMILESCC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.CC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.CC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.[Pr+3]
InChIInChI=1S/3C14H15F7O2.Pr/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/q;;;+3/p-3/b3*9-7-;
InChIKeyQDHRVAOLZDBFAM-NCJHBDPTSA-K
XLogP10.38
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.66
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)?
The IUPAC name of tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+) (CID 133109252) is tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+).
What is the SMILES notation for tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)?
The canonical SMILES for tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+) is CC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.CC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.CC12CCC(/C(=C(/[O-])C(F)(F)C(F)(F)C(F)(F)F)C1=O)C2(C)C.[Pr+3].
What is the InChIKey of tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)?
The InChIKey is QDHRVAOLZDBFAM-NCJHBDPTSA-K. The full InChI is InChI=1S/3C14H15F7O2.Pr/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/q;;;+3/p-3/b3*9-7-;.
What are the key properties of tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+)?
tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+) has a molecular weight of 1182.66 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((1Z)-2,2,3,3,4,4,4-heptafluoro-1-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)butan-1-olate);praseodymium(3+) is sourced from PubChem (CID 133109252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).