5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C39H27N7O10S2 — CID 135565243

IUPAC5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)O)c6)cc5)cc4)c4cc(S(=O)(=O)O)ccc34)c(O)c2c1
InChIInChI=1S/C39H27N7O10S2/c40-24-6-1-23-17-36(58(54,55)56)37(38(48)30(23)18-24)46-45-33-14-15-34(31-20-28(57(51,52)53)12-13-29(31)33)44-42-26-9-4-22(5-10-26)21-2-7-25(8-3-21)41-43-27-11-16-35(47)32(19-27)39(49)50/h1-20,47-48H,40H2,(H,49,50)(H,51,52,53)(H,54,55,56)/b43-41+,44-42+,46-45+
InChIKeyNHNBEIKCRVJQKQ-BTLCOCTFSA-N
MW817.82 g/mol
LogP10.09
Rot. Bonds10

About 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135565243) has the molecular formula C39H27N7O10S2 and a molecular weight of 817.82 g/mol. Its IUPAC name is 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID135565243
Molecular FormulaC39H27N7O10S2
Molecular Weight817.82 g/mol
Exact Mass817.13
IUPAC Name5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)O)c6)cc5)cc4)c4cc(S(=O)(=O)O)ccc34)c(O)c2c1
InChIInChI=1S/C39H27N7O10S2/c40-24-6-1-23-17-36(58(54,55)56)37(38(48)30(23)18-24)46-45-33-14-15-34(31-20-28(57(51,52)53)12-13-29(31)33)44-42-26-9-4-22(5-10-26)21-2-7-25(8-3-21)41-43-27-11-16-35(47)32(19-27)39(49)50/h1-20,47-48H,40H2,(H,49,50)(H,51,52,53)(H,54,55,56)/b43-41+,44-42+,46-45+
InChIKeyNHNBEIKCRVJQKQ-BTLCOCTFSA-N
XLogP10.09
TPSA286.68 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500817.82
LogP ≤ 510.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165362994
8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 135827511
5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
CID 135962525
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 135827510
CID 137241911
CID 137241911
6-amino-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136735994
2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
CID 136714766
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 135565243) is 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)O)c6)cc5)cc4)c4cc(S(=O)(=O)O)ccc34)c(O)c2c1.
What is the InChIKey of 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is NHNBEIKCRVJQKQ-BTLCOCTFSA-N. The full InChI is InChI=1S/C39H27N7O10S2/c40-24-6-1-23-17-36(58(54,55)56)37(38(48)30(23)18-24)46-45-33-14-15-34(31-20-28(57(51,52)53)12-13-29(31)33)44-42-26-9-4-22(5-10-26)21-2-7-25(8-3-21)41-43-27-11-16-35(47)32(19-27)39(49)50/h1-20,47-48H,40H2,(H,49,50)(H,51,52,53)(H,54,55,56)/b43-41+,44-42+,46-45+.
What are the key properties of 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 817.82 g/mol, XLogP of 10.09, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135565243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).