2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide)

C45H39N9O13S3 — CID 161394493

About 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide)

2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide) (PubChem CID 161394493) has the molecular formula C45H39N9O13S3 and a molecular weight of 1010.06 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide)
• PubChem CID: 161394493
• Molecular Formula: C45H39N9O13S3
• Molecular Weight: 1010.06 g/mol
• Exact Mass: 1009.18
• IUPAC Name: 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide)
• SMILES: COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(CO)c(/N=N/c5ccc(/N=N/c6ccc(/N=N/c7ccccc7S(=O)(=O)O)c(C)c6)c(C)c5)cc4OC)ccc3c2)cc1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C45H39N9O7S.2O3S/c1-27-21-34(13-19-37(27)49-47-33-14-20-38(28(2)22-33)50-51-39-7-5-6-8-44(39)62(57,58)59)48-53-41-25-43(61-4)42(24-30(41)26-55)54-52-40-18-9-29-23-32(12-17-36(29)45(40)56)46-31-10-15-35(60-3)16-11-31;2*1-4(2)3/h5-25,46,55-56H,26H2,1-4H3,(H,57,58,59);;/b49-47+,51-50+,53-48+,54-52+
• InChIKey: VTKNHOVRDZEPKB-AEZUKAAESA-N
• XLogP: 11.32
• TPSA: 326.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.06
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	4
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 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide) (CID 161394493) is 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide) is COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(CO)c(/N=N/c5ccc(/N=N/c6ccc(/N=N/c7ccccc7S(=O)(=O)O)c(C)c6)c(C)c5)cc4OC)ccc3c2)cc1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide)?

The InChIKey is VTKNHOVRDZEPKB-AEZUKAAESA-N. The full InChI is InChI=1S/C45H39N9O7S.2O3S/c1-27-21-34(13-19-37(27)49-47-33-14-20-38(28(2)22-33)50-51-39-7-5-6-8-44(39)62(57,58)59)48-53-41-25-43(61-4)42(24-30(41)26-55)54-52-40-18-9-29-23-32(12-17-36(29)45(40)56)46-31-10-15-35(60-3)16-11-31;2*1-4(2)3/h5-25,46,55-56H,26H2,1-4H3,(H,57,58,59);;/b49-47+,51-50+,53-48+,54-52+;;.

What are the key properties of 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide)?

2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide) has a molecular weight of 1010.06 g/mol, XLogP of 11.32, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 161394493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).