4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid

C46H41N9O15S3 — CID 136606741

IUPAC4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(/N=N/c5cc(OC)c(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)c(C)c6)cc5OC)cc4OC)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C46H41N9O15S3/c1-25-17-29(10-15-33(25)49-50-34-16-13-31(71(57,58)59)20-43(34)72(60,61)62)48-51-35-21-40(68-4)36(22-39(35)67-3)52-53-37-23-42(70-6)38(24-41(37)69-5)54-55-45-44(73(63,64)65)19-26-18-28(9-14-32(26)46(45)56)47-27-7-11-30(66-2)12-8-27/h7-24,47,56H,1-6H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)/b50-49+,51-48+,53-52+,55-54+
InChIKeyPFMTYVHGSRXJRA-LBBUPCCJSA-N
MW1056.08 g/mol
LogP12.04
Rot. Bonds18

About 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid

4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 136606741) has the molecular formula C46H41N9O15S3 and a molecular weight of 1056.08 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
PubChem CID136606741
Molecular FormulaC46H41N9O15S3
Molecular Weight1056.08 g/mol
Exact Mass1055.19
IUPAC Name4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(/N=N/c5cc(OC)c(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)c(C)c6)cc5OC)cc4OC)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C46H41N9O15S3/c1-25-17-29(10-15-33(25)49-50-34-16-13-31(71(57,58)59)20-43(34)72(60,61)62)48-51-35-21-40(68-4)36(22-39(35)67-3)52-53-37-23-42(70-6)38(24-41(37)69-5)54-55-45-44(73(63,64)65)19-26-18-28(9-14-32(26)46(45)56)47-27-7-11-30(66-2)12-8-27/h7-24,47,56H,1-6H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)/b50-49+,51-48+,53-52+,55-54+
InChIKeyPFMTYVHGSRXJRA-LBBUPCCJSA-N
XLogP12.04
TPSA340.40 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.08
LogP ≤ 512.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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'}

Analyze 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid with MolForge

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Related Compounds

4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137492443
7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
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
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137280015
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137280045
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
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
7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137126017

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid (CID 136606741) is 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(/N=N/c5cc(OC)c(/N=N/c6ccc(/N=N/c7ccc(S(=O)(=O)O)cc7S(=O)(=O)O)c(C)c6)cc5OC)cc4OC)c(S(=O)(=O)O)cc3c2)cc1.
What is the InChIKey of 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is PFMTYVHGSRXJRA-LBBUPCCJSA-N. The full InChI is InChI=1S/C46H41N9O15S3/c1-25-17-29(10-15-33(25)49-50-34-16-13-31(71(57,58)59)20-43(34)72(60,61)62)48-51-35-21-40(68-4)36(22-39(35)67-3)52-53-37-23-42(70-6)38(24-41(37)69-5)54-55-45-44(73(63,64)65)19-26-18-28(9-14-32(26)46(45)56)47-27-7-11-30(66-2)12-8-27/h7-24,47,56H,1-6H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)/b50-49+,51-48+,53-52+,55-54+.
What are the key properties of 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid?
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 1056.08 g/mol, XLogP of 12.04, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 136606741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).