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

C24H18Cl2N10O6S2 — CID 15219964

IUPAC4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2nc(Cl)nc(Nc3cccc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)c3)n2)cc1
InChIInChI=1S/C24H18Cl2N10O6S2/c25-19-31-21(27-13-4-8-17(9-5-13)43(37,38)39)35-23(33-19)29-15-2-1-3-16(12-15)30-24-34-20(26)32-22(36-24)28-14-6-10-18(11-7-14)44(40,41)42/h1-12H,(H,37,38,39)(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36)
InChIKeyXQRBBARMMCKAFB-UHFFFAOYSA-N
MW677.51 g/mol
LogP4.83
Rot. Bonds10

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

4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 15219964) has the molecular formula C24H18Cl2N10O6S2 and a molecular weight of 677.51 g/mol. Its IUPAC name is 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID15219964
Molecular FormulaC24H18Cl2N10O6S2
Molecular Weight677.51 g/mol
Exact Mass676.02
IUPAC Name4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2nc(Cl)nc(Nc3cccc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)c3)n2)cc1
InChIInChI=1S/C24H18Cl2N10O6S2/c25-19-31-21(27-13-4-8-17(9-5-13)43(37,38)39)35-23(33-19)29-15-2-1-3-16(12-15)30-24-34-20(26)32-22(36-24)28-14-6-10-18(11-7-14)44(40,41)42/h1-12H,(H,37,38,39)(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36)
InChIKeyXQRBBARMMCKAFB-UHFFFAOYSA-N
XLogP4.83
TPSA234.20 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.51
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 15219964) is 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(Cl)nc(Nc3cccc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)c3)n2)cc1.
What is the InChIKey of 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is XQRBBARMMCKAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N10O6S2/c25-19-31-21(27-13-4-8-17(9-5-13)43(37,38)39)35-23(33-19)29-15-2-1-3-16(12-15)30-24-34-20(26)32-22(36-24)28-14-6-10-18(11-7-14)44(40,41)42/h1-12H,(H,37,38,39)(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36).
What are the key properties of 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 677.51 g/mol, XLogP of 4.83, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 15219964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).