sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate

C26H18N5NaO3S — CID 135666596

IUPACsodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1.[Na+]
InChIInChI=1S/C26H19N5O3S.Na/c32-35(33,34)22-16-14-21(15-17-22)29-28-19-10-12-20(13-11-19)30-31-26-23-8-4-5-9-24(23)27-25(26)18-6-2-1-3-7-18;/h1-17,27H,(H,32,33,34);/q;+1/p-1/b29-28+,31-30+;
InChIKeyMYQSVLROTCOCBD-BBEMJUQRSA-M
MW503.52 g/mol
LogP4.57
Rot. Bonds6

About sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate

sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate (PubChem CID 135666596) has the molecular formula C26H18N5NaO3S and a molecular weight of 503.52 g/mol. Its IUPAC name is sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
PubChem CID135666596
Molecular FormulaC26H18N5NaO3S
Molecular Weight503.52 g/mol
Exact Mass503.10
IUPAC Namesodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1.[Na+]
InChIInChI=1S/C26H19N5O3S.Na/c32-35(33,34)22-16-14-21(15-17-22)29-28-19-10-12-20(13-11-19)30-31-26-23-8-4-5-9-24(23)27-25(26)18-6-2-1-3-7-18;/h1-17,27H,(H,32,33,34);/q;+1/p-1/b29-28+,31-30+;
InChIKeyMYQSVLROTCOCBD-BBEMJUQRSA-M
XLogP4.57
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-[[2-(4-chlorophenyl)-1H-indol-3-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 3021181
[2-(4-benzylphenyl)-1H-indol-3-yl]-(4-chlorophenyl)diazene
CID 3837717
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid
CID 135856088
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate
CID 135568354
3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 5159433
sodium;benzenesulfonate;hydrate
CID 23670746
2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium
CID 136707776
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate (CID 135666596) is sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate?
The InChIKey is MYQSVLROTCOCBD-BBEMJUQRSA-M. The full InChI is InChI=1S/C26H19N5O3S.Na/c32-35(33,34)22-16-14-21(15-17-22)29-28-19-10-12-20(13-11-19)30-31-26-23-8-4-5-9-24(23)27-25(26)18-6-2-1-3-7-18;/h1-17,27H,(H,32,33,34);/q;+1/p-1/b29-28+,31-30+;.
What are the key properties of sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate?
sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate has a molecular weight of 503.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 135666596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).