Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate

C₄₃H₅₇CoN₄O₃ — CID 139141420

About Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate

Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate (PubChem CID 139141420) has the molecular formula C₄₃H₅₇CoN₄O₃ and a molecular weight of 736.89 g/mol. Its IUPAC name is acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate.

Molecular Properties

• Compound Name: Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate
• PubChem CID: 139141420
• Molecular Formula: C₄₃H₅₇CoN₄O₃
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.38
• IUPAC Name: acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate
• SMILES: CC#N.CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Co+3]
• InChI: InChI=1S/C27H35N3O.C14H22O2.C2H3N.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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-3;/h7-16,31H,17-19H2,1-6H3;7-8,15-16H,1-6H3;1H3;/q;;;+3/p-3
• InChIKey: HCIQFLDLWANOMF-UHFFFAOYSA-K
• XLogP: 8.30
• TPSA: 121.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate?

The IUPAC name of Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate (CID 139141420) is acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate.

What is the SMILES notation for Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate?

The canonical SMILES for Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate is CC#N.CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[Co+3].

What is the InChIKey of Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate?

The InChIKey is HCIQFLDLWANOMF-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H35N3O.C14H22O2.C2H3N.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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-3;/h7-16,31H,17-19H2,1-6H3;7-8,15-16H,1-6H3;1H3;/q;;;+3/p-3.

What are the key properties of Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate?

Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate has a molecular weight of 736.89 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate is sourced from PubChem (CID 139141420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139141420 — identifiers, structure, computed properties (public domain)

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