praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)

C36H45F9O6Pr — CID 50912495

IUPACpraseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)
SMILESCC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.CC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.CC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.[Pr]
InChIInChI=1S/3C12H15F3O2.Pr/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;
InChIKeyQEVAQMYPNCHZCY-UHFFFAOYSA-N
MW885.64 g/mol
LogP10.16
Rot. Bonds

About praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)

praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) (PubChem CID 50912495) has the molecular formula C36H45F9O6Pr and a molecular weight of 885.64 g/mol. Its IUPAC name is praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one).

Molecular Properties

Compound Namepraseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)
PubChem CID50912495
Molecular FormulaC36H45F9O6Pr
Molecular Weight885.64 g/mol
Exact Mass885.21
IUPAC Namepraseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)
SMILESCC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.CC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.CC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.[Pr]
InChIInChI=1S/3C12H15F3O2.Pr/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;
InChIKeyQEVAQMYPNCHZCY-UHFFFAOYSA-N
XLogP10.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.64
LogP ≤ 510.16
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)?
The IUPAC name of praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) (CID 50912495) is praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one).
What is the SMILES notation for praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)?
The canonical SMILES for praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) is CC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.CC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.CC12CCC(C(=C(O)C(F)(F)F)C1=O)C2(C)C.[Pr].
What is the InChIKey of praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)?
The InChIKey is QEVAQMYPNCHZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15F3O2.Pr/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;.
What are the key properties of praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one)?
praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) has a molecular weight of 885.64 g/mol, XLogP of 10.16, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for praseodymium;tris(1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one) is sourced from PubChem (CID 50912495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).