5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid

C84H54N12O34S8 — CID 89058833

About 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid

5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid (PubChem CID 89058833) has the molecular formula C84H54N12O34S8 and a molecular weight of 2031.94 g/mol. Its IUPAC name is 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid
• PubChem CID: 89058833
• Molecular Formula: C84H54N12O34S8
• Molecular Weight: 2031.94 g/mol
• Exact Mass: 2030.06
• IUPAC Name: 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid
• SMILES: Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Oc6cc(C(=O)O)cc(C(=O)O)c6)nc(SCCSc6nc(Nc7cc(Nc8ccc9c%10c8C(=O)c8ccccc8-c%10c(C(=O)c8cccc(S(=O)(=O)O)c8)c(=O)n9C)c(S(=O)(=O)O)cc7S(=O)(=O)O)nc(Oc7cc(C(=O)O)cc(C(=O)O)c7)n6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C84H54N12O34S8/c1-95-55-19-17-49(63-65(55)61(45-13-3-5-15-47(45)71(63)99)67(73(95)101)69(97)35-9-7-11-43(29-35)133(111,112)113)85-51-31-53(59(137(123,124)125)33-57(51)135(117,118)119)87-79-89-81(129-41-25-37(75(103)104)23-38(26-41)76(105)106)93-83(91-79)131-21-22-132-84-92-80(90-82(94-84)130-42-27-39(77(107)108)24-40(28-42)78(109)110)88-54-32-52(58(136(120,121)122)34-60(54)138(126,127)128)86-50-18-20-56-66-62(46-14-4-6-16-48(46)72(100)64(50)66)68(74(102)96(56)2)70(98)36-10-8-12-44(30-36)134(114,115)116/h3-20,23-34,85-86H,21-22H2,1-2H3,(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125)(H,126,127,128)(H,87,89,91,93)(H,88,90,92,94)
• InChIKey: IKWGCIXZFBASSG-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 731.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2031.94
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid (CID 89058833) is 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid is Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(Oc6cc(C(=O)O)cc(C(=O)O)c6)nc(SCCSc6nc(Nc7cc(Nc8ccc9c%10c8C(=O)c8ccccc8-c%10c(C(=O)c8cccc(S(=O)(=O)O)c8)c(=O)n9C)c(S(=O)(=O)O)cc7S(=O)(=O)O)nc(Oc7cc(C(=O)O)cc(C(=O)O)c7)n6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

The InChIKey is IKWGCIXZFBASSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54N12O34S8/c1-95-55-19-17-49(63-65(55)61(45-13-3-5-15-47(45)71(63)99)67(73(95)101)69(97)35-9-7-11-43(29-35)133(111,112)113)85-51-31-53(59(137(123,124)125)33-57(51)135(117,118)119)87-79-89-81(129-41-25-37(75(103)104)23-38(26-41)76(105)106)93-83(91-79)131-21-22-132-84-92-80(90-82(94-84)130-42-27-39(77(107)108)24-40(28-42)78(109)110)88-54-32-52(58(136(120,121)122)34-60(54)138(126,127)128)86-50-18-20-56-66-62(46-14-4-6-16-48(46)72(100)64(50)66)68(74(102)96(56)2)70(98)36-10-8-12-44(30-36)134(114,115)116/h3-20,23-34,85-86H,21-22H2,1-2H3,(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125)(H,126,127,128)(H,87,89,91,93)(H,88,90,92,94).

What are the key properties of 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid has a molecular weight of 2031.94 g/mol, XLogP of 10.36, 31 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[[4-(3,5-dicarboxyphenoxy)-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]sulfanyl]ethylsulfanyl]-6-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89058833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).