4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid

C45H29Cl2N7O7 — CID 136677387

About 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid

4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid (PubChem CID 136677387) has the molecular formula C45H29Cl2N7O7 and a molecular weight of 850.68 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid.

Molecular Properties

• Compound Name: 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid
• PubChem CID: 136677387
• Molecular Formula: C45H29Cl2N7O7
• Molecular Weight: 850.68 g/mol
• Exact Mass: 849.15
• IUPAC Name: 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid
• SMILES: COc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(/C(O)=N/c2cccc3c(/N=C(\O)c4cc5ccccc5c(/N=N/c5cccc(Cl)c5Cl)c4O)cccc23)cc2ccccc12
• InChI: InChI=1S/C45H29Cl2N7O7/c1-61-38-23-26(54(59)60)19-20-36(38)50-52-40-27-11-4-2-9-24(27)21-31(42(40)55)44(57)48-34-16-6-14-30-29(34)13-7-17-35(30)49-45(58)32-22-25-10-3-5-12-28(25)41(43(32)56)53-51-37-18-8-15-33(46)39(37)47/h2-23,55-56H,1H3,(H,48,57)(H,49,58)/b52-50+,53-51+
• InChIKey: FJOVXJODQXFEAB-NMWXCNFPSA-N
• XLogP: 13.88
• TPSA: 207.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.68
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid?

The IUPAC name of 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid (CID 136677387) is 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid.

What is the SMILES notation for 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid?

The canonical SMILES for 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid is COc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(/C(O)=N/c2cccc3c(/N=C(\O)c4cc5ccccc5c(/N=N/c5cccc(Cl)c5Cl)c4O)cccc23)cc2ccccc12.

What is the InChIKey of 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid?

The InChIKey is FJOVXJODQXFEAB-NMWXCNFPSA-N. The full InChI is InChI=1S/C45H29Cl2N7O7/c1-61-38-23-26(54(59)60)19-20-36(38)50-52-40-27-11-4-2-9-24(27)21-31(42(40)55)44(57)48-34-16-6-14-30-29(34)13-7-17-35(30)49-45(58)32-22-25-10-3-5-12-28(25)41(43(32)56)53-51-37-18-8-15-33(46)39(37)47/h2-23,55-56H,1H3,(H,48,57)(H,49,58)/b52-50+,53-51+.

What are the key properties of 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid?

4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid has a molecular weight of 850.68 g/mol, XLogP of 13.88, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[hydroxy-[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalen-2-yl]methylidene]amino]naphthalen-1-yl]naphthalene-2-carboximidic acid is sourced from PubChem (CID 136677387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).