2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

C40H29N9O17S5 — CID 137200952

About 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 137200952) has the molecular formula C40H29N9O17S5 and a molecular weight of 1068.05 g/mol. Its IUPAC name is 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
• PubChem CID: 137200952
• Molecular Formula: C40H29N9O17S5
• Molecular Weight: 1068.05 g/mol
• Exact Mass: 1067.03
• IUPAC Name: 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)ccc2c1O
• InChI: InChI=1S/C40H29N9O17S5/c1-20-13-33(34(66-2)19-32(20)44-42-23-5-3-22(4-6-23)41-43-30-11-8-25(67(51,52)53)17-36(30)70(60,61)62)45-46-39-37(71(63,64)65)15-21-14-24(7-9-27(21)40(39)50)49-47-31-12-10-28-29(38(31)48-49)16-26(68(54,55)56)18-35(28)69(57,58)59/h3-19,50H,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b43-41+,44-42+,46-45+
• InChIKey: JHSRMWPABNUACX-BTLCOCTFSA-N
• XLogP: 8.23
• TPSA: 406.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.05
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	6
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-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The IUPAC name of 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 137200952) is 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

What is the SMILES notation for 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The canonical SMILES for 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is COc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)ccc2c1O.

What is the InChIKey of 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The InChIKey is JHSRMWPABNUACX-BTLCOCTFSA-N. The full InChI is InChI=1S/C40H29N9O17S5/c1-20-13-33(34(66-2)19-32(20)44-42-23-5-3-22(4-6-23)41-43-30-11-8-25(67(51,52)53)17-36(30)70(60,61)62)45-46-39-37(71(63,64)65)15-21-14-24(7-9-27(21)40(39)50)49-47-31-12-10-28-29(38(31)48-49)16-26(68(54,55)56)18-35(28)69(57,58)59/h3-19,50H,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b43-41+,44-42+,46-45+.

What are the key properties of 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1068.05 g/mol, XLogP of 8.23, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 137200952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).