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

C92H85ClN28O32S10 — CID 118699783

IUPAC2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(Nc2nc(NCCCCCNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)c(C)c4)nc(Nc4cc(Cl)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)cc4OCCCS(=O)(=O)O)n3)nc(Nc3cc(C)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)cc3OCCCS(=O)(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C92H85ClN28O32S10/c1-53-43-60(17-31-71(53)114-116-73-33-19-62(46-83(73)160(140,141)142)110-106-56-9-23-66(24-10-56)156(128,129)130)96-89-100-87(102-91(104-89)98-79-45-55(3)77(51-81(79)152-39-7-41-154(122,123)124)120-118-75-35-21-64(48-85(75)162(146,147)148)112-108-58-13-27-68(28-14-58)158(134,135)136)94-37-5-4-6-38-95-88-101-90(97-61-18-32-72(54(2)44-61)115-117-74-34-20-63(47-84(74)161(143,144)145)111-107-57-11-25-67(26-12-57)157(131,132)133)105-92(103-88)99-80-50-70(93)78(52-82(80)153-40-8-42-155(125,126)127)121-119-76-36-22-65(49-86(76)163(149,150)151)113-109-59-15-29-69(30-16-59)159(137,138)139/h9-36,43-52H,4-8,37-42H2,1-3H3,(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)(H,143,144,145)(H,146,147,148)(H,149,150,151)(H3,94,96,98,100,102,104)(H3,95,97,99,101,103,105)/b110-106+,111-107+,112-108+,113-109+,116-114+,117-115+,120-118+,121-119+
InChIKeyPTZKCUJQZQZSTC-FCNORSHHSA-N
MW2450.98 g/mol
LogP21.91
Rot. Bonds50

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

2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 118699783) has the molecular formula C92H85ClN28O32S10 and a molecular weight of 2450.98 g/mol. Its IUPAC name is 2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID118699783
Molecular FormulaC92H85ClN28O32S10
Molecular Weight2450.98 g/mol
Exact Mass2448.28
IUPAC Name2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(Nc2nc(NCCCCCNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)c(C)c4)nc(Nc4cc(Cl)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)cc4OCCCS(=O)(=O)O)n3)nc(Nc3cc(C)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)cc3OCCCS(=O)(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C92H85ClN28O32S10/c1-53-43-60(17-31-71(53)114-116-73-33-19-62(46-83(73)160(140,141)142)110-106-56-9-23-66(24-10-56)156(128,129)130)96-89-100-87(102-91(104-89)98-79-45-55(3)77(51-81(79)152-39-7-41-154(122,123)124)120-118-75-35-21-64(48-85(75)162(146,147)148)112-108-58-13-27-68(28-14-58)158(134,135)136)94-37-5-4-6-38-95-88-101-90(97-61-18-32-72(54(2)44-61)115-117-74-34-20-63(47-84(74)161(143,144)145)111-107-57-11-25-67(26-12-57)157(131,132)133)105-92(103-88)99-80-50-70(93)78(52-82(80)153-40-8-42-155(125,126)127)121-119-76-36-22-65(49-86(76)163(149,150)151)113-109-59-15-29-69(30-16-59)159(137,138)139/h9-36,43-52H,4-8,37-42H2,1-3H3,(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)(H,143,144,145)(H,146,147,148)(H,149,150,151)(H3,94,96,98,100,102,104)(H3,95,97,99,101,103,105)/b110-106+,111-107+,112-108+,113-109+,116-114+,117-115+,120-118+,121-119+
InChIKeyPTZKCUJQZQZSTC-FCNORSHHSA-N
XLogP21.91
TPSA909.44 Ų
H-Bond Donors16
H-Bond Acceptors50
Rotatable Bonds50
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002450.98
LogP ≤ 521.91
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1050

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'}

Analyze 2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)
CID 159146141
2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 121346357
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
2-[[4-[[4-[3,5-dimethyl-4-[4-[5-methyl-2-(3-sulfopropoxy)-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]piperazin-1-yl]-6-[5-methyl-2-(3-sulfopropoxy)-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 89348485
2-[[2-methyl-4-[[4-[4-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]butylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)
CID 158668464
2-[[2-methyl-4-[[4-[2-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;2-[[2-methyl-4-[[4-[2-[[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;2-[[2-methyl-4-[[4-[2-[[4-[[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyphenyl]methyl]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;hexadecakis(sulfur trioxide)
CID 160635540
6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 121389252
5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid
CID 163978903
5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid
CID 166754978
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
2-[[5-(2-hydroxyethoxy)-4-[[4-[2-[[4-[2-(2-hydroxyethoxy)-5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[2-(2-hydroxyethoxy)-5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethylamino]-6-[[2-(2-hydroxyethoxy)-5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;2-[[4-[[4-[2-[2-hydroxyethyl-[4-[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]anilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;2-[[4-[[4-[2-[2-hydroxyethyl-[4-[5-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[[5-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-propoxyphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;tetradecakis(sulfur trioxide)
CID 162134075
5-[[4-[[4-(4-aminoanilino)-6-[4-amino-5-chloro-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzoic acid
CID 144569054

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 118699783) is 2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-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-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is Cc1cc(Nc2nc(NCCCCCNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)c(C)c4)nc(Nc4cc(Cl)c(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)cc4OCCCS(=O)(=O)O)n3)nc(Nc3cc(C)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)cc3OCCCS(=O)(=O)O)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-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is PTZKCUJQZQZSTC-FCNORSHHSA-N. The full InChI is InChI=1S/C92H85ClN28O32S10/c1-53-43-60(17-31-71(53)114-116-73-33-19-62(46-83(73)160(140,141)142)110-106-56-9-23-66(24-10-56)156(128,129)130)96-89-100-87(102-91(104-89)98-79-45-55(3)77(51-81(79)152-39-7-41-154(122,123)124)120-118-75-35-21-64(48-85(75)162(146,147)148)112-108-58-13-27-68(28-14-58)158(134,135)136)94-37-5-4-6-38-95-88-101-90(97-61-18-32-72(54(2)44-61)115-117-74-34-20-63(47-84(74)161(143,144)145)111-107-57-11-25-67(26-12-57)157(131,132)133)105-92(103-88)99-80-50-70(93)78(52-82(80)153-40-8-42-155(125,126)127)121-119-76-36-22-65(49-86(76)163(149,150)151)113-109-59-15-29-69(30-16-59)159(137,138)139/h9-36,43-52H,4-8,37-42H2,1-3H3,(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)(H,143,144,145)(H,146,147,148)(H,149,150,151)(H3,94,96,98,100,102,104)(H3,95,97,99,101,103,105)/b110-106+,111-107+,112-108+,113-109+,116-114+,117-115+,120-118+,121-119+.
What are the key properties of 2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 2450.98 g/mol, XLogP of 21.91, 50 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-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]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 118699783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).