2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine

C37H28I2N8O8S — CID 160754025

IUPAC2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine
SMILESCCN1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O.II.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C19H16N6O6S.C18H12N2O2.I2/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28);1-10,19,22H;
InChIKeyYFMRUINZHVOEKU-UHFFFAOYSA-N
MW998.55 g/mol
LogP6.66
Rot. Bonds8

About 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine

2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine (PubChem CID 160754025) has the molecular formula C37H28I2N8O8S and a molecular weight of 998.55 g/mol. Its IUPAC name is 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine.

Molecular Properties

Compound Name2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine
PubChem CID160754025
Molecular FormulaC37H28I2N8O8S
Molecular Weight998.55 g/mol
Exact Mass997.98
IUPAC Name2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine
SMILESCCN1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O.II.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C19H16N6O6S.C18H12N2O2.I2/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28);1-10,19,22H;
InChIKeyYFMRUINZHVOEKU-UHFFFAOYSA-N
XLogP6.66
TPSA239.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500998.55
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine?
The IUPAC name of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine (CID 160754025) is 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine.
What is the SMILES notation for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine?
The canonical SMILES for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine is CCN1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O.II.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.
What is the InChIKey of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine?
The InChIKey is YFMRUINZHVOEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O6S.C18H12N2O2.I2/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28);1-10,19,22H;.
What are the key properties of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine?
2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine has a molecular weight of 998.55 g/mol, XLogP of 6.66, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;molecular iodine is sourced from PubChem (CID 160754025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).