2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol

C40H50N2O2 — CID 137163075

About 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol

2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol (PubChem CID 137163075) has the molecular formula C40H50N2O2 and a molecular weight of 590.85 g/mol. Its IUPAC name is 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol.

Molecular Properties

• Compound Name: 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol
• PubChem CID: 137163075
• Molecular Formula: C40H50N2O2
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.39
• IUPAC Name: 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol
• SMILES: CC(C)Cc1cc(/C=N\c2cccc3cccc(/N=C/c4cc(CC(C)C)cc(CC(C)C)c4O)c23)c(O)c(CC(C)C)c1
• InChI: InChI=1S/C40H50N2O2/c1-25(2)15-29-19-32(17-27(5)6)39(43)34(21-29)23-41-36-13-9-11-31-12-10-14-37(38(31)36)42-24-35-22-30(16-26(3)4)20-33(40(35)44)18-28(7)8/h9-14,19-28,43-44H,15-18H2,1-8H3/b41-23-,42-24+
• InChIKey: FHQFCVHCQYCFFG-KLVCEDKSSA-N
• XLogP: 10.55
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	10.55
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-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol?

The IUPAC name of 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol (CID 137163075) is 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol.

What is the SMILES notation for 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol?

The canonical SMILES for 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol is CC(C)Cc1cc(/C=N\c2cccc3cccc(/N=C/c4cc(CC(C)C)cc(CC(C)C)c4O)c23)c(O)c(CC(C)C)c1.

What is the InChIKey of 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol?

The InChIKey is FHQFCVHCQYCFFG-KLVCEDKSSA-N. The full InChI is InChI=1S/C40H50N2O2/c1-25(2)15-29-19-32(17-27(5)6)39(43)34(21-29)23-41-36-13-9-11-31-12-10-14-37(38(31)36)42-24-35-22-30(16-26(3)4)20-33(40(35)44)18-28(7)8/h9-14,19-28,43-44H,15-18H2,1-8H3/b41-23-,42-24+.

What are the key properties of 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol?

2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol has a molecular weight of 590.85 g/mol, XLogP of 10.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-bis(2-methylpropyl)phenol is sourced from PubChem (CID 137163075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).