cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate

C38H44CoN2O6 — CID 158777509

About cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate

cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate (PubChem CID 158777509) has the molecular formula C38H44CoN2O6 and a molecular weight of 683.71 g/mol. Its IUPAC name is cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate.

Molecular Properties

• Compound Name: cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate
• PubChem CID: 158777509
• Molecular Formula: C38H44CoN2O6
• Molecular Weight: 683.71 g/mol
• Exact Mass: 683.25
• IUPAC Name: cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].CC(C)(C)Cc1ccc(O)c(/C=N/c2cccc3cccc(/N=C/c4cc(CC(C)(C)C)ccc4O)c23)c1.[Co+2]
• InChI: InChI=1S/C34H38N2O2.2C2H4O2.Co/c1-33(2,3)19-23-13-15-30(37)26(17-23)21-35-28-11-7-9-25-10-8-12-29(32(25)28)36-22-27-18-24(14-16-31(27)38)20-34(4,5)6;2*1-2(3)4;/h7-18,21-22,37-38H,19-20H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b35-21+,36-22+
• InChIKey: IQQPWQHANYMEAJ-VTBWVDLMSA-L
• XLogP: 6.44
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.71
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate?

The IUPAC name of cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate (CID 158777509) is cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate.

What is the SMILES notation for cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate?

The canonical SMILES for cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate is CC(=O)[O-].CC(=O)[O-].CC(C)(C)Cc1ccc(O)c(/C=N/c2cccc3cccc(/N=C/c4cc(CC(C)(C)C)ccc4O)c23)c1.[Co+2].

What is the InChIKey of cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate?

The InChIKey is IQQPWQHANYMEAJ-VTBWVDLMSA-L. The full InChI is InChI=1S/C34H38N2O2.2C2H4O2.Co/c1-33(2,3)19-23-13-15-30(37)26(17-23)21-35-28-11-7-9-25-10-8-12-29(32(25)28)36-22-27-18-24(14-16-31(27)38)20-34(4,5)6;2*1-2(3)4;/h7-18,21-22,37-38H,19-20H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b35-21+,36-22+;;;.

What are the key properties of cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate?

cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate has a molecular weight of 683.71 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);4-(2,2-dimethylpropyl)-2-[[8-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methylideneamino]naphthalen-1-yl]iminomethyl]phenol;diacetate is sourced from PubChem (CID 158777509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).