4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid

C47H41N9O11S3 — CID 137200838

IUPAC4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(NC(=O)c5ccccc5)ccc4c3O)cc2C)c(C)cc1/N=N/c1cc(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C47H41N9O11S3/c1-25-17-38(26(2)16-37(25)50-49-36-15-13-34(68(59,60)61)24-43(36)69(62,63)64)51-52-39-18-28(4)40(19-27(39)3)53-54-41-20-30(6)42(21-29(41)5)55-56-45-44(70(65,66)67)23-32-22-33(12-14-35(32)46(45)57)48-47(58)31-10-8-7-9-11-31/h7-24,57H,1-6H3,(H,48,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b50-49+,52-51+,54-53+,56-55+
InChIKeyZPZLFYASNOSWEB-KZLKPTMMSA-N
MW1004.10 g/mol
LogP13.05
Rot. Bonds13

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

4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 137200838) has the molecular formula C47H41N9O11S3 and a molecular weight of 1004.10 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
PubChem CID137200838
Molecular FormulaC47H41N9O11S3
Molecular Weight1004.10 g/mol
Exact Mass1003.21
IUPAC Name4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(NC(=O)c5ccccc5)ccc4c3O)cc2C)c(C)cc1/N=N/c1cc(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C47H41N9O11S3/c1-25-17-38(26(2)16-37(25)50-49-36-15-13-34(68(59,60)61)24-43(36)69(62,63)64)51-52-39-18-28(4)40(19-27(39)3)53-54-41-20-30(6)42(21-29(41)5)55-56-45-44(70(65,66)67)23-32-22-33(12-14-35(32)46(45)57)48-47(58)31-10-8-7-9-11-31/h7-24,57H,1-6H3,(H,48,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b50-49+,52-51+,54-53+,56-55+
InChIKeyZPZLFYASNOSWEB-KZLKPTMMSA-N
XLogP13.05
TPSA311.32 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.10
LogP ≤ 513.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid with MolForge

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Related Compounds

7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
CID 170843193
CID 170843193
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
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
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
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
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
CID 136612883
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid (CID 137200838) is 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid is Cc1cc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(NC(=O)c5ccccc5)ccc4c3O)cc2C)c(C)cc1/N=N/c1cc(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1C.
What is the InChIKey of 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is ZPZLFYASNOSWEB-KZLKPTMMSA-N. The full InChI is InChI=1S/C47H41N9O11S3/c1-25-17-38(26(2)16-37(25)50-49-36-15-13-34(68(59,60)61)24-43(36)69(62,63)64)51-52-39-18-28(4)40(19-27(39)3)53-54-41-20-30(6)42(21-29(41)5)55-56-45-44(70(65,66)67)23-32-22-33(12-14-35(32)46(45)57)48-47(58)31-10-8-7-9-11-31/h7-24,57H,1-6H3,(H,48,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b50-49+,52-51+,54-53+,56-55+.
What are the key properties of 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid?
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 1004.10 g/mol, XLogP of 13.05, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 137200838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).