azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol

C28H36Br2MnN3O2 — CID 135518807

About azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol

azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol (PubChem CID 135518807) has the molecular formula C28H36Br2MnN3O2 and a molecular weight of 661.36 g/mol. Its IUPAC name is azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol.

Molecular Properties

• Compound Name: azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol
• PubChem CID: 135518807
• Molecular Formula: C28H36Br2MnN3O2
• Molecular Weight: 661.36 g/mol
• Exact Mass: 659.06
• IUPAC Name: azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol
• SMILES: CC(C)(C)c1cc(Br)c(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(Br)c2O)c1.N#[Mn]
• InChI: InChI=1S/C28H36Br2N2O2.Mn.N/c1-27(2,3)19-11-17(25(33)21(29)13-19)15-31-23-9-7-8-10-24(23)32-16-18-12-20(28(4,5)6)14-22(30)26(18)34;;/h11-16,23-24,33-34H,7-10H2,1-6H3;;/b31-15+,32-16+;;/t23-,24-;;/m1../s1
• InChIKey: BCASYVRKVOPZJS-JQBUWKDSSA-N
• XLogP: 8.08
• TPSA: 88.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.36
LogP ≤ 5	8.08
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 azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol?

The IUPAC name of azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol (CID 135518807) is azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol.

What is the SMILES notation for azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol?

The canonical SMILES for azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol is CC(C)(C)c1cc(Br)c(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(Br)c2O)c1.N#[Mn].

What is the InChIKey of azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol?

The InChIKey is BCASYVRKVOPZJS-JQBUWKDSSA-N. The full InChI is InChI=1S/C28H36Br2N2O2.Mn.N/c1-27(2,3)19-11-17(25(33)21(29)13-19)15-31-23-9-7-8-10-24(23)32-16-18-12-20(28(4,5)6)14-22(30)26(18)34;;/h11-16,23-24,33-34H,7-10H2,1-6H3;;/b31-15+,32-16+;;/t23-,24-;;/m1../s1.

What are the key properties of azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol?

azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol has a molecular weight of 661.36 g/mol, XLogP of 8.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol is sourced from PubChem (CID 135518807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).