3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid

C47H34N10O10S2 — CID 136967516

IUPAC3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2ccccc2)c2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5c(S(=O)(=O)O)cc6c(/N=N/c7cccc(C(=O)O)c7)ccc(N)c6c5O)cc4S(=O)(=O)O)cc3)c(O)c12
InChIInChI=1S/C47H34N10O10S2/c48-35-18-21-37(54-50-29-6-2-1-3-7-29)33-17-20-39(45(58)42(33)35)56-51-30-14-10-26(11-15-30)9-12-27-13-16-32(24-40(27)68(62,63)64)53-57-44-41(69(65,66)67)25-34-38(22-19-36(49)43(34)46(44)59)55-52-31-8-4-5-28(23-31)47(60)61/h1-25,58-59H,48-49H2,(H,60,61)(H,62,63,64)(H,65,66,67)/b12-9+,54-50+,55-52+,56-51+,57-53+
InChIKeyWGRWEHAYDBYYMN-INDHNXFSSA-N
MW962.98 g/mol
LogP12.59
Rot. Bonds13

About 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid

3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid (PubChem CID 136967516) has the molecular formula C47H34N10O10S2 and a molecular weight of 962.98 g/mol. Its IUPAC name is 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
PubChem CID136967516
Molecular FormulaC47H34N10O10S2
Molecular Weight962.98 g/mol
Exact Mass962.19
IUPAC Name3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2ccccc2)c2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5c(S(=O)(=O)O)cc6c(/N=N/c7cccc(C(=O)O)c7)ccc(N)c6c5O)cc4S(=O)(=O)O)cc3)c(O)c12
InChIInChI=1S/C47H34N10O10S2/c48-35-18-21-37(54-50-29-6-2-1-3-7-29)33-17-20-39(45(58)42(33)35)56-51-30-14-10-26(11-15-30)9-12-27-13-16-32(24-40(27)68(62,63)64)53-57-44-41(69(65,66)67)25-34-38(22-19-36(49)43(34)46(44)59)55-52-31-8-4-5-28(23-31)47(60)61/h1-25,58-59H,48-49H2,(H,60,61)(H,62,63,64)(H,65,66,67)/b12-9+,54-50+,55-52+,56-51+,57-53+
InChIKeyWGRWEHAYDBYYMN-INDHNXFSSA-N
XLogP12.59
TPSA337.42 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500962.98
LogP ≤ 512.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid with MolForge

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Related Compounds

5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 123942651
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10010342
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
CID 170854290
CID 170854290
3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 143475767
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane
CID 170841906
diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136721090
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 146870314
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 135827510
8-amino-5-[(3-methyl-4-phenyldiazenylphenyl)diazenyl]naphthalene-1-sulfonic acid;sulfur trioxide
CID 158523650

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid (CID 136967516) is 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid is Nc1ccc(/N=N/c2ccccc2)c2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5c(S(=O)(=O)O)cc6c(/N=N/c7cccc(C(=O)O)c7)ccc(N)c6c5O)cc4S(=O)(=O)O)cc3)c(O)c12.
What is the InChIKey of 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The InChIKey is WGRWEHAYDBYYMN-INDHNXFSSA-N. The full InChI is InChI=1S/C47H34N10O10S2/c48-35-18-21-37(54-50-29-6-2-1-3-7-29)33-17-20-39(45(58)42(33)35)56-51-30-14-10-26(11-15-30)9-12-27-13-16-32(24-40(27)68(62,63)64)53-57-44-41(69(65,66)67)25-34-38(22-19-36(49)43(34)46(44)59)55-52-31-8-4-5-28(23-31)47(60)61/h1-25,58-59H,48-49H2,(H,60,61)(H,62,63,64)(H,65,66,67)/b12-9+,54-50+,55-52+,56-51+,57-53+.
What are the key properties of 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid has a molecular weight of 962.98 g/mol, XLogP of 12.59, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-[[4-[(E)-2-[4-[(8-amino-1-hydroxy-5-phenyldiazenylnaphthalen-2-yl)diazenyl]phenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid is sourced from PubChem (CID 136967516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).