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)

C52H39N11O16S5 — CID 159490402

IUPAC7-[[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)
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3ccc4cc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)ccc4c3O)cc2C)ccc1/N=N/c1ccc(/N=N/c2cc3c(S(=O)(=O)O)cccc3cc2S(=O)(=O)O)c(C)c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C52H39N11O10S3.2O3S/c1-28-20-35(13-18-41(28)55-53-34-14-19-42(29(2)21-34)56-60-46-26-40-32(25-50(46)76(71,72)73)8-7-11-48(40)74(65,66)67)54-58-44-22-31(4)45(23-30(44)3)59-57-43-17-12-33-24-36(15-16-37(33)52(43)64)63-61-47-27-49(75(68,69)70)38-9-5-6-10-39(38)51(47)62-63;2*1-4(2)3/h5-27,64H,1-4H3,(H,65,66,67)(H,68,69,70)(H,71,72,73);;/b55-53+,58-54+,59-57+,60-56+;;
InChIKeyLYCRKWSMUCXODJ-HHIPZVAASA-N
MW1234.28 g/mol
LogP12.21
Rot. Bonds12

About 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)

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) (PubChem CID 159490402) has the molecular formula C52H39N11O16S5 and a molecular weight of 1234.28 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name7-[[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)
PubChem CID159490402
Molecular FormulaC52H39N11O16S5
Molecular Weight1234.28 g/mol
Exact Mass1233.12
IUPAC Name7-[[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)
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3ccc4cc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)ccc4c3O)cc2C)ccc1/N=N/c1ccc(/N=N/c2cc3c(S(=O)(=O)O)cccc3cc2S(=O)(=O)O)c(C)c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C52H39N11O10S3.2O3S/c1-28-20-35(13-18-41(28)55-53-34-14-19-42(29(2)21-34)56-60-46-26-40-32(25-50(46)76(71,72)73)8-7-11-48(40)74(65,66)67)54-58-44-22-31(4)45(23-30(44)3)59-57-43-17-12-33-24-36(15-16-37(33)52(43)64)63-61-47-27-49(75(68,69)70)38-9-5-6-10-39(38)51(47)62-63;2*1-4(2)3/h5-27,64H,1-4H3,(H,65,66,67)(H,68,69,70)(H,71,72,73);;/b55-53+,58-54+,59-57+,60-56+;;
InChIKeyLYCRKWSMUCXODJ-HHIPZVAASA-N
XLogP12.21
TPSA415.35 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.28
LogP ≤ 512.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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-[[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
7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 137280003
7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 137279954
7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)
CID 159706837
7-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)
CID 159130831
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-[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-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 102208406
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-[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
3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid
CID 6455026
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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1cc(/N=N/c2cc(C)c(/N=N/c3ccc4cc(-n5nc6cc(S(=O)(=O)O)c7ccccc7c6n5)ccc4c3O)cc2C)ccc1/N=N/c1ccc(/N=N/c2cc3c(S(=O)(=O)O)cccc3cc2S(=O)(=O)O)c(C)c1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 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)?
The InChIKey is LYCRKWSMUCXODJ-HHIPZVAASA-N. The full InChI is InChI=1S/C52H39N11O10S3.2O3S/c1-28-20-35(13-18-41(28)55-53-34-14-19-42(29(2)21-34)56-60-46-26-40-32(25-50(46)76(71,72)73)8-7-11-48(40)74(65,66)67)54-58-44-22-31(4)45(23-30(44)3)59-57-43-17-12-33-24-36(15-16-37(33)52(43)64)63-61-47-27-49(75(68,69)70)38-9-5-6-10-39(38)51(47)62-63;2*1-4(2)3/h5-27,64H,1-4H3,(H,65,66,67)(H,68,69,70)(H,71,72,73);;/b55-53+,58-54+,59-57+,60-56+;;.
What are the key properties of 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)?
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) has a molecular weight of 1234.28 g/mol, XLogP of 12.21, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159490402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).