4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol

C30H42N2O2 — CID 136611019

About 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol

4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol (PubChem CID 136611019) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
• PubChem CID: 136611019
• Molecular Formula: C30H42N2O2
• Molecular Weight: 462.68 g/mol
• Exact Mass: 462.32
• IUPAC Name: 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
• SMILES: Cc1cc(C(C)(C)C)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C)c2O)c1O
• InChI: InChI=1S/C30H42N2O2/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/b31-17+,32-18+/t25-,26-/m1/s1
• InChIKey: DSMXKMPGYURPLQ-KVTKVSAMSA-N
• XLogP: 7.16
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.68
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
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-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol?

The IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol (CID 136611019) is 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol.

What is the SMILES notation for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol?

The canonical SMILES for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol is Cc1cc(C(C)(C)C)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C)c2O)c1O.

What is the InChIKey of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol?

The InChIKey is DSMXKMPGYURPLQ-KVTKVSAMSA-N. The full InChI is InChI=1S/C30H42N2O2/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/b31-17+,32-18+/t25-,26-/m1/s1.

What are the key properties of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol?

4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol has a molecular weight of 462.68 g/mol, XLogP of 7.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol is sourced from PubChem (CID 136611019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).