4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)

C38H29N9O17S4 — CID 158086889

About 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)

4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide) (PubChem CID 158086889) has the molecular formula C38H29N9O17S4 and a molecular weight of 1011.96 g/mol. Its IUPAC name is 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide).

Molecular Properties

• Compound Name: 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)
• PubChem CID: 158086889
• Molecular Formula: C38H29N9O17S4
• Molecular Weight: 1011.96 g/mol
• Exact Mass: 1011.06
• IUPAC Name: 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)
• SMILES: COc1cc(/N=N/c2cccc3cccc(O)c23)c(C)cc1/N=N/c1ccc2cc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(N)=O)ccc2c1O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C38H29N9O8S.3O3S/c1-20-17-30(32(55-2)19-29(20)43-41-27-7-3-5-21-6-4-8-31(48)33(21)27)44-42-28-16-9-22-18-23(10-15-26(22)36(28)49)40-45-35-34(37(39)50)46-47(38(35)51)24-11-13-25(14-12-24)56(52,53)54;3*1-4(2)3/h3-19,35,48-49H,1-2H3,(H2,39,50)(H,52,53,54);;;/b43-41+,44-42+,45-40+
• InChIKey: FNPUULMBKFUIKN-BQOYHPIISA-N
• XLogP: 5.13
• TPSA: 407.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.96
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)?

The IUPAC name of 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide) (CID 158086889) is 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide).

What is the SMILES notation for 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)?

The canonical SMILES for 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide) is COc1cc(/N=N/c2cccc3cccc(O)c23)c(C)cc1/N=N/c1ccc2cc(/N=N/C3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(N)=O)ccc2c1O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)?

The InChIKey is FNPUULMBKFUIKN-BQOYHPIISA-N. The full InChI is InChI=1S/C38H29N9O8S.3O3S/c1-20-17-30(32(55-2)19-29(20)43-41-27-7-3-5-21-6-4-8-31(48)33(21)27)44-42-28-16-9-22-18-23(10-15-26(22)36(28)49)40-45-35-34(37(39)50)46-47(38(35)51)24-11-13-25(14-12-24)56(52,53)54;3*1-4(2)3/h3-19,35,48-49H,1-2H3,(H2,39,50)(H,52,53,54);;;/b43-41+,44-42+,45-40+;;;.

What are the key properties of 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)?

4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide) has a molecular weight of 1011.96 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide) is sourced from PubChem (CID 158086889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).