7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

C44H35N11O13S3 — CID 136603057

About 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136603057) has the molecular formula C44H35N11O13S3 and a molecular weight of 1022.03 g/mol. Its IUPAC name is 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136603057
• Molecular Formula: C44H35N11O13S3
• Molecular Weight: 1022.03 g/mol
• Exact Mass: 1021.16
• IUPAC Name: 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(/N=N/c5ccc(O)cc5O)ccc4c3O)cc2S(=O)(=O)O)c(C)cc1/N=N/c1cc2nn(-c3cc(S(=O)(=O)O)ccc3O)nc2cc1C
• InChI: InChI=1S/C44H35N11O13S3/c1-21-12-32(22(2)11-31(21)47-49-33-19-36-35(13-23(33)3)53-55(54-36)38-18-28(69(60,61)62)7-10-39(38)57)48-51-37-14-24(4)34(20-41(37)70(63,64)65)50-52-43-42(71(66,67)68)16-25-15-26(5-8-29(25)44(43)59)45-46-30-9-6-27(56)17-40(30)58/h5-20,56-59H,1-4H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b46-45+,49-47+,51-48+,52-50+
• InChIKey: TXDSVDXFMZCIQH-TVNRBQJHSA-N
• XLogP: 11.03
• TPSA: 373.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1022.03
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136603057) is 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is Cc1cc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(/N=N/c5ccc(O)cc5O)ccc4c3O)cc2S(=O)(=O)O)c(C)cc1/N=N/c1cc2nn(-c3cc(S(=O)(=O)O)ccc3O)nc2cc1C.

What is the InChIKey of 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is TXDSVDXFMZCIQH-TVNRBQJHSA-N. The full InChI is InChI=1S/C44H35N11O13S3/c1-21-12-32(22(2)11-31(21)47-49-33-19-36-35(13-23(33)3)53-55(54-36)38-18-28(69(60,61)62)7-10-39(38)57)48-51-37-14-24(4)34(20-41(37)70(63,64)65)50-52-43-42(71(66,67)68)16-25-15-26(5-8-29(25)44(43)59)45-46-30-9-6-27(56)17-40(30)58/h5-20,56-59H,1-4H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b46-45+,49-47+,51-48+,52-50+.

What are the key properties of 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?

7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1022.03 g/mol, XLogP of 11.03, 12 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxy-3-[[4-[[4-[[2-(2-hydroxy-5-sulfophenyl)-6-methylbenzotriazol-5-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136603057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).