2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid

C40H26N8O12S4 — CID 170850168

About 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid

2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid (PubChem CID 170850168) has the molecular formula C40H26N8O12S4 and a molecular weight of 938.96 g/mol. Its IUPAC name is 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
• PubChem CID: 170850168
• Molecular Formula: C40H26N8O12S4
• Molecular Weight: 938.96 g/mol
• Exact Mass: 938.06
• IUPAC Name: 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(ccc3nn(-c4ccc(/N=N/c5ccc(S(=O)(=O)O)c(C=Cc6cc(-n7nc8cc(S(=O)(=O)O)c9ccccc9c8n7)ccc6S(=O)(=O)O)c5)cc4)nc32)c1
• InChI: InChI=1S/C40H26N8O12S4/c49-61(50,51)30-14-15-31-23(21-30)7-16-34-39(31)45-47(43-34)28-11-8-26(9-12-28)41-42-27-10-17-36(62(52,53)54)24(19-27)5-6-25-20-29(13-18-37(25)63(55,56)57)48-44-35-22-38(64(58,59)60)32-3-1-2-4-33(32)40(35)46-48/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b6-5?,42-41+
• InChIKey: GKVKHHOPVITFJM-RBUCURCGSA-N
• XLogP: 7.03
• TPSA: 303.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.96
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?

The IUPAC name of 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid (CID 170850168) is 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid.

What is the SMILES notation for 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?

The canonical SMILES for 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid is O=S(=O)(O)c1ccc2c(ccc3nn(-c4ccc(/N=N/c5ccc(S(=O)(=O)O)c(C=Cc6cc(-n7nc8cc(S(=O)(=O)O)c9ccccc9c8n7)ccc6S(=O)(=O)O)c5)cc4)nc32)c1.

What is the InChIKey of 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?

The InChIKey is GKVKHHOPVITFJM-RBUCURCGSA-N. The full InChI is InChI=1S/C40H26N8O12S4/c49-61(50,51)30-14-15-31-23(21-30)7-16-34-39(31)45-47(43-34)28-11-8-26(9-12-28)41-42-27-10-17-36(62(52,53)54)24(19-27)5-6-25-20-29(13-18-37(25)63(55,56)57)48-44-35-22-38(64(58,59)60)32-3-1-2-4-33(32)40(35)46-48/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b6-5?,42-41+.

What are the key properties of 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?

2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid has a molecular weight of 938.96 g/mol, XLogP of 7.03, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid is sourced from PubChem (CID 170850168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).