2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

C47H31N9O16S5 — CID 137492487

IUPAC2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)ccc3ccccc23)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C47H31N9O16S5/c1-24-18-27(7-13-37(24)49-50-38-15-16-39(35-21-29(73(58,59)60)9-11-33(35)38)51-52-45-31-5-3-2-4-25(31)6-17-41(45)75(64,65)66)48-53-46-43(77(70,71)72)20-26-19-28(8-10-32(26)47(46)57)56-54-40-14-12-34-36(44(40)55-56)22-30(74(61,62)63)23-42(34)76(67,68)69/h2-23,57H,1H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b50-49+,52-51+,53-48+
InChIKeyGUCLIZDRYZPMOG-YALNAFIFSA-N
MW1138.15 g/mol
LogP10.53
Rot. Bonds12

About 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 137492487) has the molecular formula C47H31N9O16S5 and a molecular weight of 1138.15 g/mol. Its IUPAC name is 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
PubChem CID137492487
Molecular FormulaC47H31N9O16S5
Molecular Weight1138.15 g/mol
Exact Mass1137.05
IUPAC Name2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)ccc3ccccc23)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C47H31N9O16S5/c1-24-18-27(7-13-37(24)49-50-38-15-16-39(35-21-29(73(58,59)60)9-11-33(35)38)51-52-45-31-5-3-2-4-25(31)6-17-41(45)75(64,65)66)48-53-46-43(77(70,71)72)20-26-19-28(8-10-32(26)47(46)57)56-54-40-14-12-34-36(44(40)55-56)22-30(74(61,62)63)23-42(34)76(67,68)69/h2-23,57H,1H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b50-49+,52-51+,53-48+
InChIKeyGUCLIZDRYZPMOG-YALNAFIFSA-N
XLogP10.53
TPSA396.95 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001138.15
LogP ≤ 510.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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'}

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Related Compounds

2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 136638492
2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200952
2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200964
7-[[4-[[4-[[4-[[1-hydroxy-6-(5-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)
CID 159490402
2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 144937707
7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492559
2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 130264000
2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 170850168
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492576
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The IUPAC name of 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 137492487) is 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.
What is the SMILES notation for 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The canonical SMILES for 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)ccc3ccccc23)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The InChIKey is GUCLIZDRYZPMOG-YALNAFIFSA-N. The full InChI is InChI=1S/C47H31N9O16S5/c1-24-18-27(7-13-37(24)49-50-38-15-16-39(35-21-29(73(58,59)60)9-11-33(35)38)51-52-45-31-5-3-2-4-25(31)6-17-41(45)75(64,65)66)48-53-46-43(77(70,71)72)20-26-19-28(8-10-32(26)47(46)57)56-54-40-14-12-34-36(44(40)55-56)22-30(74(61,62)63)23-42(34)76(67,68)69/h2-23,57H,1H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b50-49+,52-51+,53-48+.
What are the key properties of 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1138.15 g/mol, XLogP of 10.53, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 137492487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).