8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid

C46H36N6O10S4 — CID 4047079

IUPAC8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCOc1ccc(SS(=O)(=O)c2ccc(OC)c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c2)cc1/N=N/c1ccc(Nc2ccccc2)c2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C46H36N6O10S4/c1-61-41-25-19-31(27-39(41)51-49-35-21-23-37(47-29-11-5-3-6-12-29)45-33(35)15-9-17-43(45)64(53,54)55)63-66(59,60)32-20-26-42(62-2)40(28-32)52-50-36-22-24-38(48-30-13-7-4-8-14-30)46-34(36)16-10-18-44(46)65(56,57)58/h3-28,47-48H,1-2H3,(H,53,54,55)(H,56,57,58)/b51-49+,52-50+
InChIKeyWHUXUKCVTTVIGK-BILXIUEVSA-N
MW961.09 g/mol
LogP12.30
Rot. Bonds15

About 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid

8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 4047079) has the molecular formula C46H36N6O10S4 and a molecular weight of 961.09 g/mol. Its IUPAC name is 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID4047079
Molecular FormulaC46H36N6O10S4
Molecular Weight961.09 g/mol
Exact Mass960.14
IUPAC Name8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCOc1ccc(SS(=O)(=O)c2ccc(OC)c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c2)cc1/N=N/c1ccc(Nc2ccccc2)c2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C46H36N6O10S4/c1-61-41-25-19-31(27-39(41)51-49-35-21-23-37(47-29-11-5-3-6-12-29)45-33(35)15-9-17-43(45)64(53,54)55)63-66(59,60)32-20-26-42(62-2)40(28-32)52-50-36-22-24-38(48-30-13-7-4-8-14-30)46-34(36)16-10-18-44(46)65(56,57)58/h3-28,47-48H,1-2H3,(H,53,54,55)(H,56,57,58)/b51-49+,52-50+
InChIKeyWHUXUKCVTTVIGK-BILXIUEVSA-N
XLogP12.30
TPSA234.84 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.09
LogP ≤ 512.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid
CID 147459915
8-[(4-aminonaphthalen-1-yl)diazenyl]-5-phenyldiazenylnaphthalene-2-sulfonic acid;8-amino-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid;8-amino-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid;8-anilino-5-[[4-(naphthalen-1-yldiazenyl)-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid;8-benzyl-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid;4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalen-1-amine;decakis(sulfur trioxide)
CID 161262136
magnesium 8-anilinonaphthalene-1-sulfonic acid
CID 23615490
CID 137179802
CID 137179802
2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89165069
trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate
CID 90475394
5-[(2-methoxy-5-methylphenyl)diazenyl]-8-phenyldiazenylnaphthalene-2-sulfonic acid
CID 20569284
8-amino-5-[(4-aminonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 148653145
7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 88871971
8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 122680887
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
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907

Frequently Asked Questions

What is the IUPAC name of 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid (CID 4047079) is 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid is COc1ccc(SS(=O)(=O)c2ccc(OC)c(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c2)cc1/N=N/c1ccc(Nc2ccccc2)c2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is WHUXUKCVTTVIGK-BILXIUEVSA-N. The full InChI is InChI=1S/C46H36N6O10S4/c1-61-41-25-19-31(27-39(41)51-49-35-21-23-37(47-29-11-5-3-6-12-29)45-33(35)15-9-17-43(45)64(53,54)55)63-66(59,60)32-20-26-42(62-2)40(28-32)52-50-36-22-24-38(48-30-13-7-4-8-14-30)46-34(36)16-10-18-44(46)65(56,57)58/h3-28,47-48H,1-2H3,(H,53,54,55)(H,56,57,58)/b51-49+,52-50+.
What are the key properties of 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid?
8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 961.09 g/mol, XLogP of 12.30, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-5-[[5-[3-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-4-methoxyphenyl]sulfonylsulfanyl-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 4047079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).