5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate

C39H24N7O9S3-3 — CID 4604899

IUPAC5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate
SMILESNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)([O-])=S)c(/N=N/c3ccc(/N=N/c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)[O-])c6)cc5)cc4)c4ccccc34)c(O)c12
InChIInChI=1S/C39H27N7O9S3/c40-31-20-27(57(51,52)53)17-23-18-35(58(54,55)56)37(38(48)36(23)31)46-45-33-15-14-32(28-3-1-2-4-29(28)33)44-42-25-11-7-22(8-12-25)21-5-9-24(10-6-21)41-43-26-13-16-34(47)30(19-26)39(49)50/h1-20,47-48H,40H2,(H,49,50)(H,51,52,53)(H,54,55,56)/p-3/b43-41+,44-42+,46-45+
InChIKeyOFCOHANNCAYNDC-BTLCOCTFSA-K
MW830.86 g/mol
LogP8.40
Rot. Bonds10

About 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate

5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate (PubChem CID 4604899) has the molecular formula C39H24N7O9S3-3 and a molecular weight of 830.86 g/mol. Its IUPAC name is 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate
PubChem CID4604899
Molecular FormulaC39H24N7O9S3-3
Molecular Weight830.86 g/mol
Exact Mass830.08
IUPAC Name5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate
SMILESNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)([O-])=S)c(/N=N/c3ccc(/N=N/c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)[O-])c6)cc5)cc4)c4ccccc34)c(O)c12
InChIInChI=1S/C39H27N7O9S3/c40-31-20-27(57(51,52)53)17-23-18-35(58(54,55)56)37(38(48)36(23)31)46-45-33-15-14-32(28-3-1-2-4-29(28)33)44-42-25-11-7-22(8-12-25)21-5-9-24(10-6-21)41-43-26-13-16-34(47)30(19-26)39(49)50/h1-20,47-48H,40H2,(H,49,50)(H,51,52,53)(H,54,55,56)/p-3/b43-41+,44-42+,46-45+
InChIKeyOFCOHANNCAYNDC-BTLCOCTFSA-K
XLogP8.40
TPSA278.10 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.86
LogP ≤ 58.40
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate with MolForge

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Related Compounds

trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate
CID 137185022
disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron
CID 164511920
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996
trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
CID 165363100
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
CID 135853527
disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
CID 165363023
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
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362979
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The IUPAC name of 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate (CID 4604899) is 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate.
What is the SMILES notation for 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The canonical SMILES for 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate is Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)([O-])=S)c(/N=N/c3ccc(/N=N/c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)[O-])c6)cc5)cc4)c4ccccc34)c(O)c12.
What is the InChIKey of 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The InChIKey is OFCOHANNCAYNDC-BTLCOCTFSA-K. The full InChI is InChI=1S/C39H27N7O9S3/c40-31-20-27(57(51,52)53)17-23-18-35(58(54,55)56)37(38(48)36(23)31)46-45-33-15-14-32(28-3-1-2-4-29(28)33)44-42-25-11-7-22(8-12-25)21-5-9-24(10-6-21)41-43-26-13-16-34(47)30(19-26)39(49)50/h1-20,47-48H,40H2,(H,49,50)(H,51,52,53)(H,54,55,56)/p-3/b43-41+,44-42+,46-45+.
What are the key properties of 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate?
5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate has a molecular weight of 830.86 g/mol, XLogP of 8.40, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate is sourced from PubChem (CID 4604899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).