5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C32H24Cl2N10O12S4 — CID 6441579

IUPAC5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6cccc(S(=O)(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)c1
InChIInChI=1S/C32H24Cl2N10O12S4/c33-27-39-29(35-19-3-1-5-23(13-19)57(45,46)47)43-31(41-27)37-21-11-9-17(25(15-21)59(51,52)53)7-8-18-10-12-22(16-26(18)60(54,55)56)38-32-42-28(34)40-30(44-32)36-20-4-2-6-24(14-20)58(48,49)50/h1-16H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b8-7+
InChIKeyJGHUIKMHFMKGIR-BQYQJAHWSA-N
MW939.78 g/mol
LogP5.49
Rot. Bonds14

About 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 6441579) has the molecular formula C32H24Cl2N10O12S4 and a molecular weight of 939.78 g/mol. Its IUPAC name is 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID6441579
Molecular FormulaC32H24Cl2N10O12S4
Molecular Weight939.78 g/mol
Exact Mass937.98
IUPAC Name5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6cccc(S(=O)(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)c1
InChIInChI=1S/C32H24Cl2N10O12S4/c33-27-39-29(35-19-3-1-5-23(13-19)57(45,46)47)43-31(41-27)37-21-11-9-17(25(15-21)59(51,52)53)7-8-18-10-12-22(16-26(18)60(54,55)56)38-32-42-28(34)40-30(44-32)36-20-4-2-6-24(14-20)58(48,49)50/h1-16H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b8-7+
InChIKeyJGHUIKMHFMKGIR-BQYQJAHWSA-N
XLogP5.49
TPSA342.94 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500939.78
LogP ≤ 55.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Related Compounds

sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
CID 173062816
CID 173062816
5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 14716286
5-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 87353022
disodium;bis(5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid);hydron
CID 173062773
5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylsulfonylphenyl]ethenyl]benzenesulfonic acid
CID 123908753
5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173043468
C.I. Fluorescent Brightener 85
CID 166600387
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 6441579) is 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6cccc(S(=O)(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)c1.
What is the InChIKey of 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is JGHUIKMHFMKGIR-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H24Cl2N10O12S4/c33-27-39-29(35-19-3-1-5-23(13-19)57(45,46)47)43-31(41-27)37-21-11-9-17(25(15-21)59(51,52)53)7-8-18-10-12-22(16-26(18)60(54,55)56)38-32-42-28(34)40-30(44-32)36-20-4-2-6-24(14-20)58(48,49)50/h1-16H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b8-7+.
What are the key properties of 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 939.78 g/mol, XLogP of 5.49, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 6441579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).