4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid

C40H26N8O6S2 — CID 58225624

About 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid

4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid (PubChem CID 58225624) has the molecular formula C40H26N8O6S2 and a molecular weight of 778.83 g/mol. Its IUPAC name is 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid
• PubChem CID: 58225624
• Molecular Formula: C40H26N8O6S2
• Molecular Weight: 778.83 g/mol
• Exact Mass: 778.14
• IUPAC Name: 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(ccc3c2n2n(-c4ccc(/N=N/c5ccc(C=Cc6ccc(-n7n8c9ccc%10ccccc%10c9n78)cc6S(=O)(=O)O)cc5)cc4)n32)c1
• InChI: InChI=1S/C40H26N8O6S2/c49-55(50,51)33-19-20-35-28(23-33)11-22-37-40(35)47-43(45(37)47)31-17-14-30(15-18-31)42-41-29-12-6-25(7-13-29)5-8-27-9-16-32(24-38(27)56(52,53)54)44-46-36-21-10-26-3-1-2-4-34(26)39(36)48(44)46/h1-24H,(H,49,50,51)(H,52,53,54)/b8-5?,42-41+
• InChIKey: SNHWNVYTIJWWLT-UDSUXXLESA-N
• XLogP: 8.54
• TPSA: 160.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.83
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid?

The IUPAC name of 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid (CID 58225624) is 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid.

What is the SMILES notation for 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid?

The canonical SMILES for 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid is O=S(=O)(O)c1ccc2c(ccc3c2n2n(-c4ccc(/N=N/c5ccc(C=Cc6ccc(-n7n8c9ccc%10ccccc%10c9n78)cc6S(=O)(=O)O)cc5)cc4)n32)c1.

What is the InChIKey of 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid?

The InChIKey is SNHWNVYTIJWWLT-UDSUXXLESA-N. The full InChI is InChI=1S/C40H26N8O6S2/c49-55(50,51)33-19-20-35-28(23-33)11-22-37-40(35)47-43(45(37)47)31-17-14-30(15-18-31)42-41-29-12-6-25(7-13-29)5-8-27-9-16-32(24-38(27)56(52,53)54)44-46-36-21-10-26-3-1-2-4-34(26)39(36)48(44)46/h1-24H,(H,49,50,51)(H,52,53,54)/b8-5?,42-41+.

What are the key properties of 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid?

4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid has a molecular weight of 778.83 g/mol, XLogP of 8.54, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-[2-sulfo-4-(3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(13),2(6),7,9,11-pentaen-4-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]-3,4,5-triazatetracyclo[7.4.0.02,6.03,5]trideca-1(9),2(6),7,10,12-pentaene-11-sulfonic acid is sourced from PubChem (CID 58225624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).