1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron

C37H32FeN6O8 — CID 167455339

About 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron

1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron (PubChem CID 167455339) has the molecular formula C37H32FeN6O8 and a molecular weight of 744.54 g/mol. Its IUPAC name is 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron.

Molecular Properties

• Compound Name: 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron
• PubChem CID: 167455339
• Molecular Formula: C37H32FeN6O8
• Molecular Weight: 744.54 g/mol
• Exact Mass: 744.16
• IUPAC Name: 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron
• SMILES: CCC(C)(C)c1cc(/N=N\c2c(O)ccc3ccccc23)c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(/N=N\c2c(O)ccc3ccccc23)c(O)c1.[Fe]
• InChI: InChI=1S/C21H21N3O4.C16H11N3O4.Fe/c1-4-21(2,3)14-11-16(20(26)17(12-14)24(27)28)22-23-19-15-8-6-5-7-13(15)9-10-18(19)25;20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;/h5-12,25-26H,4H2,1-3H3;1-9,20-21H;/b23-22-;18-17-
• InChIKey: ZCUBRDQVEBPODO-YRSHXNNESA-N
• XLogP: 10.83
• TPSA: 216.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.54
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron?

The IUPAC name of 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron (CID 167455339) is 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron.

What is the SMILES notation for 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron?

The canonical SMILES for 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron is CCC(C)(C)c1cc(/N=N\c2c(O)ccc3ccccc23)c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(/N=N\c2c(O)ccc3ccccc23)c(O)c1.[Fe].

What is the InChIKey of 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron?

The InChIKey is ZCUBRDQVEBPODO-YRSHXNNESA-N. The full InChI is InChI=1S/C21H21N3O4.C16H11N3O4.Fe/c1-4-21(2,3)14-11-16(20(26)17(12-14)24(27)28)22-23-19-15-8-6-5-7-13(15)9-10-18(19)25;20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;/h5-12,25-26H,4H2,1-3H3;1-9,20-21H;/b23-22-;18-17-;.

What are the key properties of 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron?

1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron has a molecular weight of 744.54 g/mol, XLogP of 10.83, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron is sourced from PubChem (CID 167455339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).