2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C90H74N28O24S8 — CID 88866349

About 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 88866349) has the molecular formula C90H74N28O24S8 and a molecular weight of 2188.29 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 88866349
• Molecular Formula: C90H74N28O24S8
• Molecular Weight: 2188.29 g/mol
• Exact Mass: 2186.32
• IUPAC Name: 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(Nc2nc(NCc3ccc(CNc4nc(Nc5ccc(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7)cc6S(=O)(=O)O)c(C)c5)nc(Nc5ccc(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7)cc6S(=O)(=O)O)c(C)c5)n4)cc3)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C90H74N28O24S8/c1-51-41-61(17-33-73(51)111-115-77-37-21-65(45-81(77)147(131,132)133)107-103-57-9-25-69(26-10-57)143(119,120)121)93-87-97-85(98-88(101-87)94-62-18-34-74(52(2)42-62)112-116-78-38-22-66(46-82(78)148(134,135)136)108-104-58-11-27-70(28-12-58)144(122,123)124)91-49-55-5-7-56(8-6-55)50-92-86-99-89(95-63-19-35-75(53(3)43-63)113-117-79-39-23-67(47-83(79)149(137,138)139)109-105-59-13-29-71(30-14-59)145(125,126)127)102-90(100-86)96-64-20-36-76(54(4)44-64)114-118-80-40-24-68(48-84(80)150(140,141)142)110-106-60-15-31-72(32-16-60)146(128,129)130/h5-48H,49-50H2,1-4H3,(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,134,135,136)(H,137,138,139)(H,140,141,142)(H3,91,93,94,97,98,101)(H3,92,95,96,99,100,102)/b107-103+,108-104+,109-105+,110-106+,115-111+,116-112+,117-113+,118-114+
• InChIKey: OHPDKUBQPNEZOE-DJCIZMKXSA-N
• XLogP: 22.79
• TPSA: 782.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 44
• Rotatable Bonds: 38
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.29
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 88866349) is 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is Cc1cc(Nc2nc(NCc3ccc(CNc4nc(Nc5ccc(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7)cc6S(=O)(=O)O)c(C)c5)nc(Nc5ccc(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7)cc6S(=O)(=O)O)c(C)c5)n4)cc3)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The InChIKey is OHPDKUBQPNEZOE-DJCIZMKXSA-N. The full InChI is InChI=1S/C90H74N28O24S8/c1-51-41-61(17-33-73(51)111-115-77-37-21-65(45-81(77)147(131,132)133)107-103-57-9-25-69(26-10-57)143(119,120)121)93-87-97-85(98-88(101-87)94-62-18-34-74(52(2)42-62)112-116-78-38-22-66(46-82(78)148(134,135)136)108-104-58-11-27-70(28-12-58)144(122,123)124)91-49-55-5-7-56(8-6-55)50-92-86-99-89(95-63-19-35-75(53(3)43-63)113-117-79-39-23-67(47-83(79)149(137,138)139)109-105-59-13-29-71(30-14-59)145(125,126)127)102-90(100-86)96-64-20-36-76(54(4)44-64)114-118-80-40-24-68(48-84(80)150(140,141)142)110-106-60-15-31-72(32-16-60)146(128,129)130/h5-48H,49-50H2,1-4H3,(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,134,135,136)(H,137,138,139)(H,140,141,142)(H3,91,93,94,97,98,101)(H3,92,95,96,99,100,102)/b107-103+,108-104+,109-105+,110-106+,115-111+,116-112+,117-113+,118-114+.

What are the key properties of 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 2188.29 g/mol, XLogP of 22.79, 38 rotatable bonds, 14 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 88866349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).