(1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)

C41H30DyF9N2O6S3 — CID 139131632

IUPAC(1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)
SMILESCC1(C)[C@@H]2Cc3cc(-c4ccccn4)ncc3[C@H]1C2.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.[Dy+3]
InChIInChI=1S/C17H18N2.3C8H5F3O2S.Dy/c1-17(2)12-7-11-8-16(15-5-3-4-6-18-15)19-10-13(11)14(17)9-12;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h3-6,8,10,12,14H,7,9H2,1-2H3;3*1-4,13H;/q;;;;+3/p-3/b;3*7-4-;/t12-,14-;;;;/m1..../s1
InChIKeyXBVAJILRBABNQS-CAPQDSKWSA-K
MW1076.38 g/mol
LogP9.04
Rot. Bonds7

About (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)

(1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) (PubChem CID 139131632) has the molecular formula C41H30DyF9N2O6S3 and a molecular weight of 1076.38 g/mol. Its IUPAC name is (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate).

Molecular Properties

Compound Name(1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)
PubChem CID139131632
Molecular FormulaC41H30DyF9N2O6S3
Molecular Weight1076.38 g/mol
Exact Mass1077.04
IUPAC Name(1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)
SMILESCC1(C)[C@@H]2Cc3cc(-c4ccccn4)ncc3[C@H]1C2.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.[Dy+3]
InChIInChI=1S/C17H18N2.3C8H5F3O2S.Dy/c1-17(2)12-7-11-8-16(15-5-3-4-6-18-15)19-10-13(11)14(17)9-12;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h3-6,8,10,12,14H,7,9H2,1-2H3;3*1-4,13H;/q;;;;+3/p-3/b;3*7-4-;/t12-,14-;;;;/m1..../s1
InChIKeyXBVAJILRBABNQS-CAPQDSKWSA-K
XLogP9.04
TPSA146.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.38
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)?
The IUPAC name of (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) (CID 139131632) is (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate).
What is the SMILES notation for (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)?
The canonical SMILES for (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) is CC1(C)[C@@H]2Cc3cc(-c4ccccn4)ncc3[C@H]1C2.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.O=C(/C=C(\[O-])C(F)(F)F)c1cccs1.[Dy+3].
What is the InChIKey of (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)?
The InChIKey is XBVAJILRBABNQS-CAPQDSKWSA-K. The full InChI is InChI=1S/C17H18N2.3C8H5F3O2S.Dy/c1-17(2)12-7-11-8-16(15-5-3-4-6-18-15)19-10-13(11)14(17)9-12;3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h3-6,8,10,12,14H,7,9H2,1-2H3;3*1-4,13H;/q;;;;+3/p-3/b;3*7-4-;/t12-,14-;;;;/m1..../s1.
What are the key properties of (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate)?
(1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) has a molecular weight of 1076.38 g/mol, XLogP of 9.04, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-10,10-dimethyl-5-pyridin-2-yl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-olate) is sourced from PubChem (CID 139131632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).