4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid

C28H39CoN3O5 — CID 165430868

About 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid

4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid (PubChem CID 165430868) has the molecular formula C28H39CoN3O5 and a molecular weight of 556.57 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid
• PubChem CID: 165430868
• Molecular Formula: C28H39CoN3O5
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.22
• IUPAC Name: 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid
• SMILES: CC(C)(C)c1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)ccc2O)c1.O=[N+]([O-])O.[Co]
• InChI: InChI=1S/C28H38N2O2.Co.HNO3/c1-27(2,3)21-11-13-25(31)19(15-21)17-29-23-9-7-8-10-24(23)30-18-20-16-22(28(4,5)6)12-14-26(20)32;;2-1(3)4/h11-18,23-24,31-32H,7-10H2,1-6H3;;(H,2,3,4)/b29-17+,30-18+;;/t23-,24-;;/m1../s1
• InChIKey: QDAVZJULNKQHOE-XKTFVHPZSA-N
• XLogP: 6.19
• TPSA: 128.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid?

The IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid (CID 165430868) is 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid.

What is the SMILES notation for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid?

The canonical SMILES for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid is CC(C)(C)c1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)ccc2O)c1.O=[N+]([O-])O.[Co].

What is the InChIKey of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid?

The InChIKey is QDAVZJULNKQHOE-XKTFVHPZSA-N. The full InChI is InChI=1S/C28H38N2O2.Co.HNO3/c1-27(2,3)21-11-13-25(31)19(15-21)17-29-23-9-7-8-10-24(23)30-18-20-16-22(28(4,5)6)12-14-26(20)32;;2-1(3)4/h11-18,23-24,31-32H,7-10H2,1-6H3;;(H,2,3,4)/b29-17+,30-18+;;/t23-,24-;;/m1../s1.

What are the key properties of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid?

4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid has a molecular weight of 556.57 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid is sourced from PubChem (CID 165430868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).