2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine

C52H76CoN3O3 — CID 139142386

About 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine

2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine (PubChem CID 139142386) has the molecular formula C52H76CoN3O3 and a molecular weight of 850.13 g/mol. Its IUPAC name is 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine.

Molecular Properties

• Compound Name: 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine
• PubChem CID: 139142386
• Molecular Formula: C52H76CoN3O3
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.52
• IUPAC Name: 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine
• SMILES: CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CN(C)c1ccncc1.[Co+3]
• InChI: InChI=1S/C45H69NO3.C7H10N2.Co/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;1-9(2)7-3-5-8-6-4-7;/h19-24,47-49H,25-27H2,1-18H3;3-6H,1-2H3;/q;;+3/p-3
• InChIKey: AAHVAQVVLCXJMZ-UHFFFAOYSA-K
• XLogP: 11.04
• TPSA: 88.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine?

The IUPAC name of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine (CID 139142386) is 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine.

What is the SMILES notation for 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine?

The canonical SMILES for 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CN(C)c1ccncc1.[Co+3].

What is the InChIKey of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine?

The InChIKey is AAHVAQVVLCXJMZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H69NO3.C7H10N2.Co/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;1-9(2)7-3-5-8-6-4-7;/h19-24,47-49H,25-27H2,1-18H3;3-6H,1-2H3;/q;;+3/p-3.

What are the key properties of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine?

2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine has a molecular weight of 850.13 g/mol, XLogP of 11.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 139142386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).