cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate

C40H57CoF9N2O4 — CID 10996506

About cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate

cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate (PubChem CID 10996506) has the molecular formula C40H57CoF9N2O4 and a molecular weight of 859.82 g/mol. Its IUPAC name is cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate.

Molecular Properties

• Compound Name: cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate
• PubChem CID: 10996506
• Molecular Formula: C40H57CoF9N2O4
• Molecular Weight: 859.82 g/mol
• Exact Mass: 859.35
• IUPAC Name: cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate
• SMILES: CC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.O.OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Co]
• InChI: InChI=1S/C36H54N2O2.C4HF9O.Co.H2O/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;5-2(6,7)1(14,3(8,9)10)4(11,12)13;;/h17-22,29-30,37-38H,13-16H2,1-12H3;14H;;1H2/b23-21-,24-22-;;;/t29-,30-;;;/m1.../s1
• InChIKey: JOFXAGIXIPGMPZ-VBTQHILKSA-N
• XLogP: 9.88
• TPSA: 109.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.82
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate?

The IUPAC name of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate (CID 10996506) is cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate.

What is the SMILES notation for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate?

The canonical SMILES for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate is CC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.O.OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Co].

What is the InChIKey of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate?

The InChIKey is JOFXAGIXIPGMPZ-VBTQHILKSA-N. The full InChI is InChI=1S/C36H54N2O2.C4HF9O.Co.H2O/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;5-2(6,7)1(14,3(8,9)10)4(11,12)13;;/h17-22,29-30,37-38H,13-16H2,1-12H3;14H;;1H2/b23-21-,24-22-;;;/t29-,30-;;;/m1.../s1.

What are the key properties of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate?

cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate has a molecular weight of 859.82 g/mol, XLogP of 9.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;hydrate is sourced from PubChem (CID 10996506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).