4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid

C40H30N4O10S2 — CID 135853648

About 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid

4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid (PubChem CID 135853648) has the molecular formula C40H30N4O10S2 and a molecular weight of 790.83 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid
• PubChem CID: 135853648
• Molecular Formula: C40H30N4O10S2
• Molecular Weight: 790.83 g/mol
• Exact Mass: 790.14
• IUPAC Name: 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid
• SMILES: COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(-c5ccccc5)ccc4c3O)c(OC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
• InChI: InChI=1S/C40H30N4O10S2/c1-53-34-19-25(13-16-31(34)41-43-33-22-36(55(47,48)49)29-10-6-7-11-30(29)39(33)45)26-14-17-32(35(20-26)54-2)42-44-38-37(56(50,51)52)21-27-18-24(12-15-28(27)40(38)46)23-8-4-3-5-9-23/h3-22,45-46H,1-2H3,(H,47,48,49)(H,50,51,52)/b43-41+,44-42+
• InChIKey: ORDRRRPGEJLPEB-CHQNLTHESA-N
• XLogP: 10.08
• TPSA: 217.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.83
LogP ≤ 5	10.08
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid?

The IUPAC name of 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid (CID 135853648) is 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid.

What is the SMILES notation for 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid?

The canonical SMILES for 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(-c5ccccc5)ccc4c3O)c(OC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.

What is the InChIKey of 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid?

The InChIKey is ORDRRRPGEJLPEB-CHQNLTHESA-N. The full InChI is InChI=1S/C40H30N4O10S2/c1-53-34-19-25(13-16-31(34)41-43-33-22-36(55(47,48)49)29-10-6-7-11-30(29)39(33)45)26-14-17-32(35(20-26)54-2)42-44-38-37(56(50,51)52)21-27-18-24(12-15-28(27)40(38)46)23-8-4-3-5-9-23/h3-22,45-46H,1-2H3,(H,47,48,49)(H,50,51,52)/b43-41+,44-42+.

What are the key properties of 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid?

4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid has a molecular weight of 790.83 g/mol, XLogP of 10.08, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-phenylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 135853648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).