cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)

C56H60CoF6N4O8 — CID 169046236

About cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)

cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) (PubChem CID 169046236) has the molecular formula C56H60CoF6N4O8 and a molecular weight of 1090.04 g/mol. Its IUPAC name is cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate).

Molecular Properties

• Compound Name: cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)
• PubChem CID: 169046236
• Molecular Formula: C56H60CoF6N4O8
• Molecular Weight: 1090.04 g/mol
• Exact Mass: 1089.36
• IUPAC Name: cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)
• SMILES: CCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(C(=O)OCC(F)(F)F)=C2C)c2c(C)cc(C)cc2C)c1C.CCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(C(=O)OCC(F)(F)F)=C2C)c2c(C)cc(C)cc2C)c1C.[Co+2]
• InChI: InChI=1S/2C28H31F3N2O4.Co/c2*1-9-36-26(34)21-16(5)24(32-18(21)7)23(20-14(3)10-13(2)11-15(20)4)25-17(6)22(19(8)33-25)27(35)37-12-28(29,30)31;/h2*10-11H,9,12H2,1-8H3,(H,32,33,34,35);/q;;+2/p-2
• InChIKey: MDEJCZLRYXPKGQ-UHFFFAOYSA-L
• XLogP: 12.03
• TPSA: 158.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.04
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)?

The IUPAC name of cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) (CID 169046236) is cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate).

What is the SMILES notation for cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)?

The canonical SMILES for cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) is CCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(C(=O)OCC(F)(F)F)=C2C)c2c(C)cc(C)cc2C)c1C.CCOC(=O)c1c(C)[n-]c(/C(=C2\N=C(C)C(C(=O)OCC(F)(F)F)=C2C)c2c(C)cc(C)cc2C)c1C.[Co+2].

What is the InChIKey of cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)?

The InChIKey is MDEJCZLRYXPKGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H31F3N2O4.Co/c2*1-9-36-26(34)21-16(5)24(32-18(21)7)23(20-14(3)10-13(2)11-15(20)4)25-17(6)22(19(8)33-25)27(35)37-12-28(29,30)31;/h2*10-11H,9,12H2,1-8H3,(H,32,33,34,35);/q;;+2/p-2.

What are the key properties of cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)?

cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) has a molecular weight of 1090.04 g/mol, XLogP of 12.03, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) is sourced from PubChem (CID 169046236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).