4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid

C41H24N8O15S2 — CID 136612300

About 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid

4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid (PubChem CID 136612300) has the molecular formula C41H24N8O15S2 and a molecular weight of 932.82 g/mol. Its IUPAC name is 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid.

Molecular Properties

• Compound Name: 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid
• PubChem CID: 136612300
• Molecular Formula: C41H24N8O15S2
• Molecular Weight: 932.82 g/mol
• Exact Mass: 932.08
• IUPAC Name: 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid
• SMILES: [C-]#[N+]c1c2c3c(c(Nc4cc(Nc5nc(Nc6ccccc6C(=O)O)nc(=O)[nH]5)c(S(=O)(=O)O)cc4SOOO)ccc3n(-c3ccc(C(=O)O)c(C(=O)O)c3)c1=O)C(=O)c1ccccc1-2
• InChI: InChI=1S/C41H24N8O15S2/c1-42-33-30-18-6-2-3-7-19(18)34(50)31-24(12-13-27(32(30)31)49(35(33)51)17-10-11-20(36(52)53)22(14-17)38(56)57)43-25-15-26(29(66(60,61)62)16-28(25)65-64-63-59)45-40-46-39(47-41(58)48-40)44-23-9-5-4-8-21(23)37(54)55/h2-16,43,59H,(H,52,53)(H,54,55)(H,56,57)(H,60,61,62)(H3,44,45,46,47,48,58)
• InChIKey: PMLBJKIVPYBOOV-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 343.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	932.82
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid?

The IUPAC name of 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid (CID 136612300) is 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid.

What is the SMILES notation for 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid?

The canonical SMILES for 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid is [C-]#[N+]c1c2c3c(c(Nc4cc(Nc5nc(Nc6ccccc6C(=O)O)nc(=O)[nH]5)c(S(=O)(=O)O)cc4SOOO)ccc3n(-c3ccc(C(=O)O)c(C(=O)O)c3)c1=O)C(=O)c1ccccc1-2.

What is the InChIKey of 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid?

The InChIKey is PMLBJKIVPYBOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N8O15S2/c1-42-33-30-18-6-2-3-7-19(18)34(50)31-24(12-13-27(32(30)31)49(35(33)51)17-10-11-20(36(52)53)22(14-17)38(56)57)43-25-15-26(29(66(60,61)62)16-28(25)65-64-63-59)45-40-46-39(47-41(58)48-40)44-23-9-5-4-8-21(23)37(54)55/h2-16,43,59H,(H,52,53)(H,54,55)(H,56,57)(H,60,61,62)(H3,44,45,46,47,48,58).

What are the key properties of 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid?

4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid has a molecular weight of 932.82 g/mol, XLogP of 6.23, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[5-[[4-(2-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-16-isocyano-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]phthalic acid is sourced from PubChem (CID 136612300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).