chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion

C36H56ClN3O3Ru — CID 136631894

About chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion

chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion (PubChem CID 136631894) has the molecular formula C36H56ClN3O3Ru and a molecular weight of 715.39 g/mol. Its IUPAC name is chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion.

Molecular Properties

• Compound Name: chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion
• PubChem CID: 136631894
• Molecular Formula: C36H56ClN3O3Ru
• Molecular Weight: 715.39 g/mol
• Exact Mass: 715.31
• IUPAC Name: chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion
• SMILES: CC(C)(C)c1cc(/C=N/C(C)(C)C(C)(C)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl[Ru+].[N-]=O
• InChI: InChI=1S/C36H56N2O2.ClH.NO.Ru/c1-31(2,3)25-17-23(29(39)27(19-25)33(7,8)9)21-37-35(13,14)36(15,16)38-22-24-18-26(32(4,5)6)20-28(30(24)40)34(10,11)12;;1-2;/h17-22,39-40H,1-16H3;1H;;/q;;-1;+2/p-1/b37-21+,38-22+
• InChIKey: JLSGLGOKJIQCOY-BUAHPEKYSA-M
• XLogP: 10.39
• TPSA: 104.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.39
LogP ≤ 5	10.39
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 chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion?

The IUPAC name of chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion (CID 136631894) is chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion.

What is the SMILES notation for chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion?

The canonical SMILES for chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion is CC(C)(C)c1cc(/C=N/C(C)(C)C(C)(C)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl[Ru+].[N-]=O.

What is the InChIKey of chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion?

The InChIKey is JLSGLGOKJIQCOY-BUAHPEKYSA-M. The full InChI is InChI=1S/C36H56N2O2.ClH.NO.Ru/c1-31(2,3)25-17-23(29(39)27(19-25)33(7,8)9)21-37-35(13,14)36(15,16)38-22-24-18-26(32(4,5)6)20-28(30(24)40)34(10,11)12;;1-2;/h17-22,39-40H,1-16H3;1H;;/q;;-1;+2/p-1/b37-21+,38-22+;;;.

What are the key properties of chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion?

chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion has a molecular weight of 715.39 g/mol, XLogP of 10.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion is sourced from PubChem (CID 136631894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).