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

C68H66F12N4O4Zn — CID 169046256

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

zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate (PubChem CID 169046256) has the molecular formula C68H66F12N4O4Zn and a molecular weight of 1296.67 g/mol. Its IUPAC name is zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate.

Molecular Properties

• Compound Name: zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate
• PubChem CID: 169046256
• Molecular Formula: C68H66F12N4O4Zn
• Molecular Weight: 1296.67 g/mol
• Exact Mass: 1294.42
• IUPAC Name: zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)/C(=C(\c2ccc(C(C)(C)C)cc2)c2[n-]c(C)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2C)N=C1C.CCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(c3ccc(C(F)(F)F)cc3C(F)(F)F)=C2C)c2ccc(C(C)(C)C)cc2)c1C.[Zn+2]
• InChI: InChI=1S/2C34H34F6N2O2.Zn/c2*1-9-44-31(43)27-18(3)30(42-20(27)5)28(21-10-12-22(13-11-21)32(6,7)8)29-17(2)26(19(4)41-29)24-15-14-23(33(35,36)37)16-25(24)34(38,39)40;/h2*10-16H,9H2,1-8H3,(H,41,42,43);/q;;+2/p-2
• InChIKey: YEJDGVUARQUVGO-UHFFFAOYSA-L
• XLogP: 18.85
• TPSA: 105.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1296.67
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate?

The IUPAC name of zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate (CID 169046256) is zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate.

What is the SMILES notation for zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate?

The canonical SMILES for zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate is CCOC(=O)C1=C(C)/C(=C(\c2ccc(C(C)(C)C)cc2)c2[n-]c(C)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2C)N=C1C.CCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(c3ccc(C(F)(F)F)cc3C(F)(F)F)=C2C)c2ccc(C(C)(C)C)cc2)c1C.[Zn+2].

What is the InChIKey of zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate?

The InChIKey is YEJDGVUARQUVGO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H34F6N2O2.Zn/c2*1-9-44-31(43)27-18(3)30(42-20(27)5)28(21-10-12-22(13-11-21)32(6,7)8)29-17(2)26(19(4)41-29)24-15-14-23(33(35,36)37)16-25(24)34(38,39)40;/h2*10-16H,9H2,1-8H3,(H,41,42,43);/q;;+2/p-2.

What are the key properties of zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate?

zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate has a molecular weight of 1296.67 g/mol, XLogP of 18.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate is sourced from PubChem (CID 169046256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).