hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate

C52H32N10Na6O18S6 — CID 100952539

IUPAChexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5ccc(/C=C/c6ccc(/N=N/c7ccc(/N=N/c8ccc(S(=O)(=O)[O-])cc8)cc7)cc6S(=O)(=O)[O-])c(S(=O)(=O)[O-])c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C52H38N10O18S6.6Na/c63-81(64,65)47-25-21-41(22-26-47)55-53-37-13-17-39(18-14-37)57-59-43-9-5-33(49(29-43)83(69,70)71)1-3-35-7-11-45(31-51(35)85(75,76)77)61-62-46-12-8-36(52(32-46)86(78,79)80)4-2-34-6-10-44(30-50(34)84(72,73)74)60-58-40-19-15-38(16-20-40)54-56-42-23-27-48(28-24-42)82(66,67)68;;;;;;/h1-32H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6/b3-1+,4-2+,55-53+,56-54+,59-57+,60-58+,62-61+;;;;;;
InChIKeyCUUPQVYVPFDCQW-FUYUYVNGSA-H
MW1415.22 g/mol
LogP-6.45
Rot. Bonds20

About hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate

hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate (PubChem CID 100952539) has the molecular formula C52H32N10Na6O18S6 and a molecular weight of 1415.22 g/mol. Its IUPAC name is hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namehexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
PubChem CID100952539
Molecular FormulaC52H32N10Na6O18S6
Molecular Weight1415.22 g/mol
Exact Mass1413.96
IUPAC Namehexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5ccc(/C=C/c6ccc(/N=N/c7ccc(/N=N/c8ccc(S(=O)(=O)[O-])cc8)cc7)cc6S(=O)(=O)[O-])c(S(=O)(=O)[O-])c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C52H38N10O18S6.6Na/c63-81(64,65)47-25-21-41(22-26-47)55-53-37-13-17-39(18-14-37)57-59-43-9-5-33(49(29-43)83(69,70)71)1-3-35-7-11-45(31-51(35)85(75,76)77)61-62-46-12-8-36(52(32-46)86(78,79)80)4-2-34-6-10-44(30-50(34)84(72,73)74)60-58-40-19-15-38(16-20-40)54-56-42-23-27-48(28-24-42)82(66,67)68;;;;;;/h1-32H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6/b3-1+,4-2+,55-53+,56-54+,59-57+,60-58+,62-61+;;;;;;
InChIKeyCUUPQVYVPFDCQW-FUYUYVNGSA-H
XLogP-6.45
TPSA466.80 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001415.22
LogP ≤ 5-6.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate with MolForge

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Related Compounds

disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 517203
tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate
CID 74934886
tetrasodium;5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 102532596
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
disodium;5-[(4-hydroxy-2-methylphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-2-methylphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 135570583
dicopper;sodium;4-azanidyl-3-[[4-[(E)-2-[4-[(1-azanidyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-1,5-disulfonate
CID 54608078
disodium;6-amino-5-[[4-(2-phenylethenyl)-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 57354773
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 138395883
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

Frequently Asked Questions

What is the IUPAC name of hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate?
The IUPAC name of hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate (CID 100952539) is hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate?
The canonical SMILES for hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5ccc(/C=C/c6ccc(/N=N/c7ccc(/N=N/c8ccc(S(=O)(=O)[O-])cc8)cc7)cc6S(=O)(=O)[O-])c(S(=O)(=O)[O-])c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate?
The InChIKey is CUUPQVYVPFDCQW-FUYUYVNGSA-H. The full InChI is InChI=1S/C52H38N10O18S6.6Na/c63-81(64,65)47-25-21-41(22-26-47)55-53-37-13-17-39(18-14-37)57-59-43-9-5-33(49(29-43)83(69,70)71)1-3-35-7-11-45(31-51(35)85(75,76)77)61-62-46-12-8-36(52(32-46)86(78,79)80)4-2-34-6-10-44(30-50(34)84(72,73)74)60-58-40-19-15-38(16-20-40)54-56-42-23-27-48(28-24-42)82(66,67)68;;;;;;/h1-32H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6/b3-1+,4-2+,55-53+,56-54+,59-57+,60-58+,62-61+;;;;;;.
What are the key properties of hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate?
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate has a molecular weight of 1415.22 g/mol, XLogP of -6.45, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 100952539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).