2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate

C32H41ClCoN3O7 — CID 139141417

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate (PubChem CID 139141417) has the molecular formula C32H41ClCoN3O7 and a molecular weight of 674.08 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate.

Molecular Properties

• Compound Name: 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate
• PubChem CID: 139141417
• Molecular Formula: C32H41ClCoN3O7
• Molecular Weight: 674.08 g/mol
• Exact Mass: 673.20
• IUPAC Name: 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate
• SMILES: CC(=O)/C=C(/C)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.[Co+3].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C27H35N3O.C5H8O2.ClHO4.Co/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;1-4(6)3-5(2)7;2-1(3,4)5;/h7-16,31H,17-19H2,1-6H3;3,6H,1-2H3;(H,2,3,4,5);/q;;;+3/p-3/b;4-3-
• InChIKey: LQWUBTOSWXOEGS-MECAPONASA-K
• XLogP: 0.43
• TPSA: 184.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.08
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate?

The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate (CID 139141417) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate.

What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate?

The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate is CC(=O)/C=C(/C)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.[Co+3].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate?

The InChIKey is LQWUBTOSWXOEGS-MECAPONASA-K. The full InChI is InChI=1S/C27H35N3O.C5H8O2.ClHO4.Co/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;1-4(6)3-5(2)7;2-1(3,4)5;/h7-16,31H,17-19H2,1-6H3;3,6H,1-2H3;(H,2,3,4,5);/q;;;+3/p-3/b;4-3-;;.

What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate?

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate has a molecular weight of 674.08 g/mol, XLogP of 0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate is sourced from PubChem (CID 139141417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).