cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate)

C44H34CoF6N2O6 — CID 139082227

About cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate)

cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate) (PubChem CID 139082227) has the molecular formula C44H34CoF6N2O6 and a molecular weight of 859.69 g/mol. Its IUPAC name is cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate).

Molecular Properties

• Compound Name: cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate)
• PubChem CID: 139082227
• Molecular Formula: C44H34CoF6N2O6
• Molecular Weight: 859.69 g/mol
• Exact Mass: 859.17
• IUPAC Name: cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate)
• SMILES: O=C(/C=C(\[O-])C(F)(F)F)c1ccc(OCc2ccccc2)cc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc(OCc2ccccc2)cc1.[Co+2].c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C17H13F3O3.2C5H5N.Co/c2*18-17(19,20)16(22)10-15(21)13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12;2*1-2-4-6-5-3-1;/h2*1-10,22H,11H2;2*1-5H;/q;;;;+2/p-2/b2*16-10-
• InChIKey: RSEYXKUXMCYUNX-ZJJMFMKQSA-L
• XLogP: 8.67
• TPSA: 124.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.69
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate)?

The IUPAC name of cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate) (CID 139082227) is cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate).

What is the SMILES notation for cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate)?

The canonical SMILES for cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate) is O=C(/C=C(\[O-])C(F)(F)F)c1ccc(OCc2ccccc2)cc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc(OCc2ccccc2)cc1.[Co+2].c1ccncc1.c1ccncc1.

What is the InChIKey of cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate)?

The InChIKey is RSEYXKUXMCYUNX-ZJJMFMKQSA-L. The full InChI is InChI=1S/2C17H13F3O3.2C5H5N.Co/c2*18-17(19,20)16(22)10-15(21)13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12;2*1-2-4-6-5-3-1;/h2*1-10,22H,11H2;2*1-5H;/q;;;;+2/p-2/b2*16-10-;;;.

What are the key properties of cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate)?

cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate) has a molecular weight of 859.69 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);bis(pyridine);bis((Z)-1,1,1-trifluoro-4-oxo-4-(4-phenylmethoxyphenyl)but-2-en-2-olate) is sourced from PubChem (CID 139082227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).