2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate

C55H40N12O17S6-2 — CID 89380554

About 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate

2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate (PubChem CID 89380554) has the molecular formula C55H40N12O17S6-2 and a molecular weight of 1333.39 g/mol. Its IUPAC name is 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate
• PubChem CID: 89380554
• Molecular Formula: C55H40N12O17S6-2
• Molecular Weight: 1333.39 g/mol
• Exact Mass: 1332.10
• IUPAC Name: 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate
• SMILES: O=S([O-])c1cc2nn(-c3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(C=Cc7ccc(-n8nc9cc(S(=O)[O-])c%10ccccc%10c9n8)cc7S(=O)(=O)O)c(S(=O)(=O)O)c6)nc(N6CCOCC6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc2c2ccccc12
• InChI: InChI=1S/C55H42N12O17S6/c68-85(69)45-29-43-51(41-7-3-1-5-39(41)45)63-66(61-43)37-19-15-33(49(27-37)89(78,79)80)11-9-31-13-17-35(25-47(31)87(72,73)74)56-53-58-54(60-55(59-53)65-21-23-84-24-22-65)57-36-18-14-32(48(26-36)88(75,76)77)10-12-34-16-20-38(28-50(34)90(81,82)83)67-62-44-30-46(86(70)71)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30H,21-24H2,(H,68,69)(H,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,57,58,59,60)/p-2
• InChIKey: JCIIRPQUNLSDIH-UHFFFAOYSA-L
• XLogP: 6.77
• TPSA: 434.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.39
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate?

The IUPAC name of 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate (CID 89380554) is 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate.

What is the SMILES notation for 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate?

The canonical SMILES for 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate is O=S([O-])c1cc2nn(-c3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(C=Cc7ccc(-n8nc9cc(S(=O)[O-])c%10ccccc%10c9n8)cc7S(=O)(=O)O)c(S(=O)(=O)O)c6)nc(N6CCOCC6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc2c2ccccc12.

What is the InChIKey of 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate?

The InChIKey is JCIIRPQUNLSDIH-UHFFFAOYSA-L. The full InChI is InChI=1S/C55H42N12O17S6/c68-85(69)45-29-43-51(41-7-3-1-5-39(41)45)63-66(61-43)37-19-15-33(49(27-37)89(78,79)80)11-9-31-13-17-35(25-47(31)87(72,73)74)56-53-58-54(60-55(59-53)65-21-23-84-24-22-65)57-36-18-14-32(48(26-36)88(75,76)77)10-12-34-16-20-38(28-50(34)90(81,82)83)67-62-44-30-46(86(70)71)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30H,21-24H2,(H,68,69)(H,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,57,58,59,60)/p-2.

What are the key properties of 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate?

2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate has a molecular weight of 1333.39 g/mol, XLogP of 6.77, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[4-morpholin-4-yl-6-[4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfinate is sourced from PubChem (CID 89380554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).