zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate

C50H40F12N6O4Zn — CID 169046233

IUPACzinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(C#N)=C2C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[C-]#[N+]c1c(C)[n-]c(/C(=C2\N=C(C)C(C(=O)OCC)=C2C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[Zn+2]
InChIInChI=1S/2C25H21F6N3O2.Zn/c1-7-36-23(35)18-11(2)21(33-13(18)4)19(22-12(3)20(32-6)14(5)34-22)15-8-16(24(26,27)28)10-17(9-15)25(29,30)31;1-6-36-23(35)19-12(3)22(34-14(19)5)20(21-11(2)18(10-32)13(4)33-21)15-7-16(24(26,27)28)9-17(8-15)25(29,30)31;/h8-10H,7H2,1-5H3,(H,33,34,35);7-9H,6H2,1-5H3,(H,33,34,35);/q;;+2/p-2
InChIKeyXEYOQIRASRMGRA-UHFFFAOYSA-L
MW1082.27 g/mol
LogP13.51
Rot. Bonds8

About zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate

zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate (PubChem CID 169046233) has the molecular formula C50H40F12N6O4Zn and a molecular weight of 1082.27 g/mol. Its IUPAC name is zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namezinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
PubChem CID169046233
Molecular FormulaC50H40F12N6O4Zn
Molecular Weight1082.27 g/mol
Exact Mass1080.22
IUPAC Namezinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(C#N)=C2C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[C-]#[N+]c1c(C)[n-]c(/C(=C2\N=C(C)C(C(=O)OCC)=C2C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[Zn+2]
InChIInChI=1S/2C25H21F6N3O2.Zn/c1-7-36-23(35)18-11(2)21(33-13(18)4)19(22-12(3)20(32-6)14(5)34-22)15-8-16(24(26,27)28)10-17(9-15)25(29,30)31;1-6-36-23(35)19-12(3)22(34-14(19)5)20(21-11(2)18(10-32)13(4)33-21)15-7-16(24(26,27)28)9-17(8-15)25(29,30)31;/h8-10H,7H2,1-5H3,(H,33,34,35);7-9H,6H2,1-5H3,(H,33,34,35);/q;;+2/p-2
InChIKeyXEYOQIRASRMGRA-UHFFFAOYSA-L
XLogP13.51
TPSA133.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.27
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate?
The IUPAC name of zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate (CID 169046233) is zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate?
The canonical SMILES for zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(C#N)=C2C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[C-]#[N+]c1c(C)[n-]c(/C(=C2\N=C(C)C(C(=O)OCC)=C2C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.[Zn+2].
What is the InChIKey of zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate?
The InChIKey is XEYOQIRASRMGRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H21F6N3O2.Zn/c1-7-36-23(35)18-11(2)21(33-13(18)4)19(22-12(3)20(32-6)14(5)34-22)15-8-16(24(26,27)28)10-17(9-15)25(29,30)31;1-6-36-23(35)19-12(3)22(34-14(19)5)20(21-11(2)18(10-32)13(4)33-21)15-7-16(24(26,27)28)9-17(8-15)25(29,30)31;/h8-10H,7H2,1-5H3,(H,33,34,35);7-9H,6H2,1-5H3,(H,33,34,35);/q;;+2/p-2.
What are the key properties of zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate?
zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate has a molecular weight of 1082.27 g/mol, XLogP of 13.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethyl 5-[(Z)-[3,5-bis(trifluoromethyl)phenyl]-(4-cyano-3,5-dimethylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate;ethyl (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyano-3,5-dimethylpyrrol-1-id-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 169046233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).