cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one

C36H54CoN2O2 — CID 6824743

About cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one

cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 6824743) has the molecular formula C36H54CoN2O2 and a molecular weight of 605.77 g/mol. Its IUPAC name is cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one
• PubChem CID: 6824743
• Molecular Formula: C36H54CoN2O2
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.35
• IUPAC Name: cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one
• SMILES: CC(C)(C)C1=CC(=CNC2CCCCC2NC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Co]
• InChI: InChI=1S/C36H54N2O2.Co/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;/h17-22,29-30,37-38H,13-16H2,1-12H3
• InChIKey: XJWCTQVLJVAWMC-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one?

The IUPAC name of cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one (CID 6824743) is cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one.

What is the SMILES notation for cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one?

The canonical SMILES for cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(=CNC2CCCCC2NC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Co].

What is the InChIKey of cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one?

The InChIKey is XJWCTQVLJVAWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2.Co/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;/h17-22,29-30,37-38H,13-16H2,1-12H3;.

What are the key properties of cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one?

cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 605.77 g/mol, XLogP of 8.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 6824743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).