copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate

C34H20CuN10O15S2 — CID 170840323

About copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate

copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate (PubChem CID 170840323) has the molecular formula C34H20CuN10O15S2 and a molecular weight of 936.27 g/mol. Its IUPAC name is copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate.

Molecular Properties

• Compound Name: copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate
• PubChem CID: 170840323
• Molecular Formula: C34H20CuN10O15S2
• Molecular Weight: 936.27 g/mol
• Exact Mass: 934.98
• IUPAC Name: copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2c([O-])c(/N=N/c3ccc(Nc4ccc([N+](=O)[O-])cc4S(=O)(=O)O)cc3)cc(/N=N/c3c([O-])cc(S(=O)(=O)O)c4cc([N+](=O)[O-])ccc34)c2O)cc1.[Cu+2]
• InChI: InChI=1S/C34H22N10O15S2.Cu/c45-28-16-29(60(54,55)56)24-13-21(43(50)51)9-11-23(24)31(28)40-39-27-15-26(33(46)32(34(27)47)41-37-19-5-7-20(8-6-19)42(48)49)38-36-18-3-1-17(2-4-18)35-25-12-10-22(44(52)53)14-30(25)61(57,58)59;/h1-16,35,45-47H,(H,54,55,56)(H,57,58,59);/q;+2/p-2/b38-36+,40-39+,41-37+
• InChIKey: ORAFACVOUGSBFI-JOSBVZEDSA-L
• XLogP: 7.90
• TPSA: 390.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.27
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate?

The IUPAC name of copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate (CID 170840323) is copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate.

What is the SMILES notation for copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate?

The canonical SMILES for copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate is O=[N+]([O-])c1ccc(/N=N/c2c([O-])c(/N=N/c3ccc(Nc4ccc([N+](=O)[O-])cc4S(=O)(=O)O)cc3)cc(/N=N/c3c([O-])cc(S(=O)(=O)O)c4cc([N+](=O)[O-])ccc34)c2O)cc1.[Cu+2].

What is the InChIKey of copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate?

The InChIKey is ORAFACVOUGSBFI-JOSBVZEDSA-L. The full InChI is InChI=1S/C34H22N10O15S2.Cu/c45-28-16-29(60(54,55)56)24-13-21(43(50)51)9-11-23(24)31(28)40-39-27-15-26(33(46)32(34(27)47)41-37-19-5-7-20(8-6-19)42(48)49)38-36-18-3-1-17(2-4-18)35-25-12-10-22(44(52)53)14-30(25)61(57,58)59;/h1-16,35,45-47H,(H,54,55,56)(H,57,58,59);/q;+2/p-2/b38-36+,40-39+,41-37+;.

What are the key properties of copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate?

copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate has a molecular weight of 936.27 g/mol, XLogP of 7.90, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for copper 1-[[2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]-4-oxidophenyl]diazenyl]-6-nitro-4-sulfonaphthalen-2-olate is sourced from PubChem (CID 170840323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).