4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C44H30N10O17S4 — CID 136610811

About 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136610811) has the molecular formula C44H30N10O17S4 and a molecular weight of 1099.04 g/mol. Its IUPAC name is 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• PubChem CID: 136610811
• Molecular Formula: C44H30N10O17S4
• Molecular Weight: 1099.04 g/mol
• Exact Mass: 1098.07
• IUPAC Name: 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• SMILES: COc1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4c(ccc5nc(-c6ccc(/N=N/c7c(C(=O)O)[nH]n(-c8ccc(S(=O)(=O)O)cc8)c7=O)cc6)[nH]c54)c3O)c3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C44H30N10O17S4/c1-69-24-8-14-33(36(18-24)75(66,67)68)50-48-31-16-17-32(29-19-26(74(63,64)65)11-12-27(29)31)49-51-38-35(72-71-70-59)20-30-28(41(38)55)13-15-34-37(30)46-42(45-34)21-2-4-22(5-3-21)47-52-39-40(44(57)58)53-54(43(39)56)23-6-9-25(10-7-23)73(60,61)62/h2-20,53,55,59H,1H3,(H,45,46)(H,57,58)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b50-48+,51-49+,52-47+
• InChIKey: NENRLRKSGLWKDI-WAAVQLJWSA-N
• XLogP: 9.84
• TPSA: 409.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.04
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 136610811) is 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is COc1ccc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4c(ccc5nc(-c6ccc(/N=N/c7c(C(=O)O)[nH]n(-c8ccc(S(=O)(=O)O)cc8)c7=O)cc6)[nH]c54)c3O)c3cc(S(=O)(=O)O)ccc23)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The InChIKey is NENRLRKSGLWKDI-WAAVQLJWSA-N. The full InChI is InChI=1S/C44H30N10O17S4/c1-69-24-8-14-33(36(18-24)75(66,67)68)50-48-31-16-17-32(29-19-26(74(63,64)65)11-12-27(29)31)49-51-38-35(72-71-70-59)20-30-28(41(38)55)13-15-34-37(30)46-42(45-34)21-2-4-22(5-3-21)47-52-39-40(44(57)58)53-54(43(39)56)23-6-9-25(10-7-23)73(60,61)62/h2-20,53,55,59H,1H3,(H,45,46)(H,57,58)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b50-48+,51-49+,52-47+.

What are the key properties of 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 1099.04 g/mol, XLogP of 9.84, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-hydroxy-7-[[4-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-8-(trioxidanylsulfanyl)-1H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136610811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).