2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol

C38H58N2O2 — CID 137047771

About 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol

2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol (PubChem CID 137047771) has the molecular formula C38H58N2O2 and a molecular weight of 574.89 g/mol. Its IUPAC name is 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol
• PubChem CID: 137047771
• Molecular Formula: C38H58N2O2
• Molecular Weight: 574.89 g/mol
• Exact Mass: 574.45
• IUPAC Name: 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol
• SMILES: CC(C)CCc1cc(/C=N/C2CCC(/N=C/c3cc(CCC(C)C)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C38H58N2O2/c1-25(2)11-13-27-19-29(35(41)33(21-27)37(5,6)7)23-39-31-15-17-32(18-16-31)40-24-30-20-28(14-12-26(3)4)22-34(36(30)42)38(8,9)10/h19-26,31-32,41-42H,11-18H2,1-10H3/b39-23+,40-24+
• InChIKey: SHQWVCZVUQFBSM-DBMXBCQFSA-N
• XLogP: 9.72
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.89
LogP ≤ 5	9.72
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 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol?

The IUPAC name of 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol (CID 137047771) is 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol.

What is the SMILES notation for 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol?

The canonical SMILES for 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol is CC(C)CCc1cc(/C=N/C2CCC(/N=C/c3cc(CCC(C)C)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol?

The InChIKey is SHQWVCZVUQFBSM-DBMXBCQFSA-N. The full InChI is InChI=1S/C38H58N2O2/c1-25(2)11-13-27-19-29(35(41)33(21-27)37(5,6)7)23-39-31-15-17-32(18-16-31)40-24-30-20-28(14-12-26(3)4)22-34(36(30)42)38(8,9)10/h19-26,31-32,41-42H,11-18H2,1-10H3/b39-23+,40-24+.

What are the key properties of 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol?

2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol has a molecular weight of 574.89 g/mol, XLogP of 9.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol is sourced from PubChem (CID 137047771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).