4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride

C30H40ClCoN2O2 — CID 171703453

About 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride

4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride (PubChem CID 171703453) has the molecular formula C30H40ClCoN2O2 and a molecular weight of 555.05 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride
• PubChem CID: 171703453
• Molecular Formula: C30H40ClCoN2O2
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.21
• IUPAC Name: 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride
• SMILES: Cc1cc(C(C)(C)C)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C)c2[O-])c1[O-].[Cl-].[Co+3]
• InChI: InChI=1S/C30H42N2O2.ClH.Co/c1-19-13-23(29(3,4)5)15-21(27(19)33)17-31-25-11-9-10-12-26(25)32-18-22-16-24(30(6,7)8)14-20(2)28(22)34;;/h13-18,25-26,33-34H,9-12H2,1-8H3;1H;/q;;+3/p-3/b31-17+,32-18+;;/t25-,26-;;/m0../s1
• InChIKey: DOWNNKHJAMQHMY-YWSQTBPSSA-K
• XLogP: 2.90
• TPSA: 70.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride?

The IUPAC name of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride (CID 171703453) is 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride.

What is the SMILES notation for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride?

The canonical SMILES for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride is Cc1cc(C(C)(C)C)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C)c2[O-])c1[O-].[Cl-].[Co+3].

What is the InChIKey of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride?

The InChIKey is DOWNNKHJAMQHMY-YWSQTBPSSA-K. The full InChI is InChI=1S/C30H42N2O2.ClH.Co/c1-19-13-23(29(3,4)5)15-21(27(19)33)17-31-25-11-9-10-12-26(25)32-18-22-16-24(30(6,7)8)14-20(2)28(22)34;;/h13-18,25-26,33-34H,9-12H2,1-8H3;1H;/q;;+3/p-3/b31-17+,32-18+;;/t25-,26-;;/m0../s1.

What are the key properties of 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride?

4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride has a molecular weight of 555.05 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride is sourced from PubChem (CID 171703453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).