5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C46H48N12O8S2 — CID 88798777

IUPAC5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESC=CCC1CN(c2nc(Nc3ccccc3)nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccccc6)nc(N6CCOC(CC=C)C6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)CCO1
InChIInChI=1S/C46H48N12O8S2/c1-3-11-37-29-57(23-25-65-37)45-53-41(47-33-13-7-5-8-14-33)51-43(55-45)49-35-21-19-31(39(27-35)67(59,60)61)17-18-32-20-22-36(28-40(32)68(62,63)64)50-44-52-42(48-34-15-9-6-10-16-34)54-46(56-44)58-24-26-66-38(30-58)12-4-2/h3-10,13-22,27-28,37-38H,1-2,11-12,23-26,29-30H2,(H,59,60,61)(H,62,63,64)(H2,47,49,51,53,55)(H2,48,50,52,54,56)
InChIKeyPFXNFDNHZLSQHZ-UHFFFAOYSA-N
MW961.10 g/mol
LogP7.26
Rot. Bonds18

About 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 88798777) has the molecular formula C46H48N12O8S2 and a molecular weight of 961.10 g/mol. Its IUPAC name is 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID88798777
Molecular FormulaC46H48N12O8S2
Molecular Weight961.10 g/mol
Exact Mass960.32
IUPAC Name5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESC=CCC1CN(c2nc(Nc3ccccc3)nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccccc6)nc(N6CCOC(CC=C)C6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)CCO1
InChIInChI=1S/C46H48N12O8S2/c1-3-11-37-29-57(23-25-65-37)45-53-41(47-33-13-7-5-8-14-33)51-43(55-45)49-35-21-19-31(39(27-35)67(59,60)61)17-18-32-20-22-36(28-40(32)68(62,63)64)50-44-52-42(48-34-15-9-6-10-16-34)54-46(56-44)58-24-26-66-38(30-58)12-4-2/h3-10,13-22,27-28,37-38H,1-2,11-12,23-26,29-30H2,(H,59,60,61)(H,62,63,64)(H2,47,49,51,53,55)(H2,48,50,52,54,56)
InChIKeyPFXNFDNHZLSQHZ-UHFFFAOYSA-N
XLogP7.26
TPSA259.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.10
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 88798777) is 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is C=CCC1CN(c2nc(Nc3ccccc3)nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccccc6)nc(N6CCOC(CC=C)C6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)CCO1.
What is the InChIKey of 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is PFXNFDNHZLSQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N12O8S2/c1-3-11-37-29-57(23-25-65-37)45-53-41(47-33-13-7-5-8-14-33)51-43(55-45)49-35-21-19-31(39(27-35)67(59,60)61)17-18-32-20-22-36(28-40(32)68(62,63)64)50-44-52-42(48-34-15-9-6-10-16-34)54-46(56-44)58-24-26-66-38(30-58)12-4-2/h3-10,13-22,27-28,37-38H,1-2,11-12,23-26,29-30H2,(H,59,60,61)(H,62,63,64)(H2,47,49,51,53,55)(H2,48,50,52,54,56).
What are the key properties of 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 961.10 g/mol, XLogP of 7.26, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-prop-2-enylmorpholin-4-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 88798777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).