2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese

C36H40MnN2O3 — CID 139264727

About 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese

2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese (PubChem CID 139264727) has the molecular formula C36H40MnN2O3 and a molecular weight of 603.67 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese
• PubChem CID: 139264727
• Molecular Formula: C36H40MnN2O3
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese
• SMILES: CC(C)(C)c1cccc(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cccc(C(C)(C)C)c2O)c2ccccc2)c1O.O=[Mn]
• InChI: InChI=1S/C36H40N2O2.Mn.O/c1-35(2,3)29-21-13-19-27(33(29)39)23-37-31(25-15-9-7-10-16-25)32(26-17-11-8-12-18-26)38-24-28-20-14-22-30(34(28)40)36(4,5)6;;/h7-24,31-32,39-40H,1-6H3;;/b37-23+,38-24+;;/t31-,32-;;/m1../s1
• InChIKey: JPWLJOKADXPROT-XZRQTAGVSA-N
• XLogP: 8.59
• TPSA: 82.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese?

The IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese (CID 139264727) is 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese.

What is the SMILES notation for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese?

The canonical SMILES for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese is CC(C)(C)c1cccc(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cccc(C(C)(C)C)c2O)c2ccccc2)c1O.O=[Mn].

What is the InChIKey of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese?

The InChIKey is JPWLJOKADXPROT-XZRQTAGVSA-N. The full InChI is InChI=1S/C36H40N2O2.Mn.O/c1-35(2,3)29-21-13-19-27(33(29)39)23-37-31(25-15-9-7-10-16-25)32(26-17-11-8-12-18-26)38-24-28-20-14-22-30(34(28)40)36(4,5)6;;/h7-24,31-32,39-40H,1-6H3;;/b37-23+,38-24+;;/t31-,32-;;/m1../s1.

What are the key properties of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese?

2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese has a molecular weight of 603.67 g/mol, XLogP of 8.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese is sourced from PubChem (CID 139264727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).