5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C40H40N12O8S2 — CID 170842846

IUPAC5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(/N=c2/[nH]c(N3CCOCC3)n/c(=N\c3ccccc3)[nH]2)ccc1C=Cc1ccc(/N=c2/[nH]c(N3CCOCC3)n/c(=N\c3ccccc3)[nH]2)cc1S(=O)(=O)O
InChIInChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
InChIKeyYGUMVDWOQQJBGA-UHFFFAOYSA-N
MW880.97 g/mol
LogP3.06
Rot. Bonds10

About 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 170842846) has the molecular formula C40H40N12O8S2 and a molecular weight of 880.97 g/mol. Its IUPAC name is 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID170842846
Molecular FormulaC40H40N12O8S2
Molecular Weight880.97 g/mol
Exact Mass880.25
IUPAC Name5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(/N=c2/[nH]c(N3CCOCC3)n/c(=N\c3ccccc3)[nH]2)ccc1C=Cc1ccc(/N=c2/[nH]c(N3CCOCC3)n/c(=N\c3ccccc3)[nH]2)cc1S(=O)(=O)O
InChIInChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
InChIKeyYGUMVDWOQQJBGA-UHFFFAOYSA-N
XLogP3.06
TPSA272.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.97
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 170842846) is 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(/N=c2/[nH]c(N3CCOCC3)n/c(=N\c3ccccc3)[nH]2)ccc1C=Cc1ccc(/N=c2/[nH]c(N3CCOCC3)n/c(=N\c3ccccc3)[nH]2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is YGUMVDWOQQJBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50).
What are the key properties of 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 880.97 g/mol, XLogP of 3.06, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-morpholin-4-yl-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 170842846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).