2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

C45H33N9O18S5 — CID 137200964

About 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 137200964) has the molecular formula C45H33N9O18S5 and a molecular weight of 1148.14 g/mol. Its IUPAC name is 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
• PubChem CID: 137200964
• Molecular Formula: C45H33N9O18S5
• Molecular Weight: 1148.14 g/mol
• Exact Mass: 1147.05
• IUPAC Name: 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2OC)c(O)cc1/N=N/c1ccc(/N=N/c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c(C)c1
• InChI: InChI=1S/C45H33N9O18S5/c1-22-12-25(5-10-34(22)48-47-26-4-7-30-23(13-26)15-28(73(56,57)58)18-40(30)75(62,63)64)46-50-37-20-38(55)36(21-39(37)71-2)49-51-44-42(77(68,69)70)16-24-14-27(6-8-31(24)45(44)72-3)54-52-35-11-9-32-33(43(35)53-54)17-29(74(59,60)61)19-41(32)76(65,66)67/h4-21,55H,1-3H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b48-47+,50-46+,51-49+
• InChIKey: OQEKAMJSJBNCSY-JSYUNSOOSA-N
• XLogP: 9.39
• TPSA: 415.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.14
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The IUPAC name of 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 137200964) is 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

What is the SMILES notation for 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The canonical SMILES for 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2OC)c(O)cc1/N=N/c1ccc(/N=N/c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c(C)c1.

What is the InChIKey of 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

The InChIKey is OQEKAMJSJBNCSY-JSYUNSOOSA-N. The full InChI is InChI=1S/C45H33N9O18S5/c1-22-12-25(5-10-34(22)48-47-26-4-7-30-23(13-26)15-28(73(56,57)58)18-40(30)75(62,63)64)46-50-37-20-38(55)36(21-39(37)71-2)49-51-44-42(77(68,69)70)16-24-14-27(6-8-31(24)45(44)72-3)54-52-35-11-9-32-33(43(35)53-54)17-29(74(59,60)61)19-41(32)76(65,66)67/h4-21,55H,1-3H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b48-47+,50-46+,51-49+.

What are the key properties of 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?

2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1148.14 g/mol, XLogP of 9.39, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 137200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).