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

C91H84N28O28S8 — CID 89348644

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

2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 89348644) has the molecular formula C91H84N28O28S8 and a molecular weight of 2274.38 g/mol. Its IUPAC name is 2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 89348644
• Molecular Formula: C91H84N28O28S8
• Molecular Weight: 2274.38 g/mol
• Exact Mass: 2272.38
• IUPAC Name: 2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• SMILES: CCOc1cc(Nc2nc(NCCCNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)c(C)c4)nc(Nc4cc(OCC)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)cc4OCC)n3)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)n2)c(OCC)cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C91H84N28O28S8/c1-7-144-78-50-76(118-116-72-38-24-62(46-84(72)154(138,139)140)110-106-56-16-30-66(31-17-56)150(126,127)128)80(146-9-3)48-74(78)96-90-100-86(98-88(102-90)94-58-20-34-68(52(5)42-58)112-114-70-36-22-60(44-82(70)152(132,133)134)108-104-54-12-26-64(27-13-54)148(120,121)122)92-40-11-41-93-87-99-89(95-59-21-35-69(53(6)43-59)113-115-71-37-23-61(45-83(71)153(135,136)137)109-105-55-14-28-65(29-15-55)149(123,124)125)103-91(101-87)97-75-49-81(147-10-4)77(51-79(75)145-8-2)119-117-73-39-25-63(47-85(73)155(141,142)143)111-107-57-18-32-67(33-19-57)151(129,130)131/h12-39,42-51H,7-11,40-41H2,1-6H3,(H,120,121,122)(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H3,92,94,96,98,100,102)(H3,93,95,97,99,101,103)/b108-104+,109-105+,110-106+,111-107+,114-112+,115-113+,118-116+,119-117+
• InChIKey: IZUCOSOJNCETMO-UMVSVQRNSA-N
• XLogP: 22.45
• TPSA: 819.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 48
• Rotatable Bonds: 46
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2274.38
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 89348644) is 2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-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-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is CCOc1cc(Nc2nc(NCCCNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)c(C)c4)nc(Nc4cc(OCC)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)cc4OCC)n3)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)n2)c(OCC)cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O.

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

The InChIKey is IZUCOSOJNCETMO-UMVSVQRNSA-N. The full InChI is InChI=1S/C91H84N28O28S8/c1-7-144-78-50-76(118-116-72-38-24-62(46-84(72)154(138,139)140)110-106-56-16-30-66(31-17-56)150(126,127)128)80(146-9-3)48-74(78)96-90-100-86(98-88(102-90)94-58-20-34-68(52(5)42-58)112-114-70-36-22-60(44-82(70)152(132,133)134)108-104-54-12-26-64(27-13-54)148(120,121)122)92-40-11-41-93-87-99-89(95-59-21-35-69(53(6)43-59)113-115-71-37-23-61(45-83(71)153(135,136)137)109-105-55-14-28-65(29-15-55)149(123,124)125)103-91(101-87)97-75-49-81(147-10-4)77(51-79(75)145-8-2)119-117-73-39-25-63(47-85(73)155(141,142)143)111-107-57-18-32-67(33-19-57)151(129,130)131/h12-39,42-51H,7-11,40-41H2,1-6H3,(H,120,121,122)(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)(H,138,139,140)(H,141,142,143)(H3,92,94,96,98,100,102)(H3,93,95,97,99,101,103)/b108-104+,109-105+,110-106+,111-107+,114-112+,115-113+,118-116+,119-117+.

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

2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 2274.38 g/mol, XLogP of 22.45, 46 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89348644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).