(E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate

C47H52CoF3N2O7S- — CID 135476649

About (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate

(E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate (PubChem CID 135476649) has the molecular formula C47H52CoF3N2O7S- and a molecular weight of 904.93 g/mol. Its IUPAC name is (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate
• PubChem CID: 135476649
• Molecular Formula: C47H52CoF3N2O7S-
• Molecular Weight: 904.93 g/mol
• Exact Mass: 904.28
• IUPAC Name: (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate
• SMILES: C/C(O)=C(/C=N\[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C\C(C(=O)c1c(C)cc(C)cc1C)=C(\C)O)c1cc(C)cc(C)c1)C(=O)c1c(C)cc(C)cc1C.O=S(=O)([O-])C(F)(F)F.[Co]
• InChI: InChI=1S/C46H52N2O4.CHF3O3S.Co/c1-25-13-26(2)20-37(19-25)43(47-23-39(35(11)49)45(51)41-31(7)15-29(5)16-32(41)8)44(38-21-27(3)14-28(4)22-38)48-24-40(36(12)50)46(52)42-33(9)17-30(6)18-34(42)10;2-1(3,4)8(5,6)7;/h13-24,43-44,49-50H,1-12H3;(H,5,6,7);/p-1/b39-35+,40-36+,47-23-,48-24-;;/t43-,44-;;/m0../s1
• InChIKey: KAYDNHDMZKXLHM-MLFDOHIDSA-M
• XLogP: 11.17
• TPSA: 156.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.93
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate?

The IUPAC name of (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate (CID 135476649) is (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate.

What is the SMILES notation for (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate?

The canonical SMILES for (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate is C/C(O)=C(/C=N\[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C\C(C(=O)c1c(C)cc(C)cc1C)=C(\C)O)c1cc(C)cc(C)c1)C(=O)c1c(C)cc(C)cc1C.O=S(=O)([O-])C(F)(F)F.[Co].

What is the InChIKey of (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate?

The InChIKey is KAYDNHDMZKXLHM-MLFDOHIDSA-M. The full InChI is InChI=1S/C46H52N2O4.CHF3O3S.Co/c1-25-13-26(2)20-37(19-25)43(47-23-39(35(11)49)45(51)41-31(7)15-29(5)16-32(41)8)44(38-21-27(3)14-28(4)22-38)48-24-40(36(12)50)46(52)42-33(9)17-30(6)18-34(42)10;2-1(3,4)8(5,6)7;/h13-24,43-44,49-50H,1-12H3;(H,5,6,7);/p-1/b39-35+,40-36+,47-23-,48-24-;;/t43-,44-;;/m0../s1.

What are the key properties of (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate?

(E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate has a molecular weight of 904.93 g/mol, XLogP of 11.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]ethyl]iminomethyl]-3-hydroxy-1-(2,4,6-trimethylphenyl)but-2-en-1-one;cobalt;trifluoromethanesulfonate is sourced from PubChem (CID 135476649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).