1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione

C20H12N2O4Se2 — CID 118736425

IUPAC1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc([Se][Se]c2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C20H12N2O4Se2/c23-17-9-10-18(24)21(17)13-1-5-15(6-2-13)27-28-16-7-3-14(4-8-16)22-19(25)11-12-20(22)26/h1-12H
InChIKeyPBCFRRIWSSSHDL-UHFFFAOYSA-N
MW502.25 g/mol
LogP-0.18
Rot. Bonds5

About 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione

1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione (PubChem CID 118736425) has the molecular formula C20H12N2O4Se2 and a molecular weight of 502.25 g/mol. Its IUPAC name is 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione
PubChem CID118736425
Molecular FormulaC20H12N2O4Se2
Molecular Weight502.25 g/mol
Exact Mass503.91
IUPAC Name1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc([Se][Se]c2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C20H12N2O4Se2/c23-17-9-10-18(24)21(17)13-1-5-15(6-2-13)27-28-16-7-3-14(4-8-16)22-19(25)11-12-20(22)26/h1-12H
InChIKeyPBCFRRIWSSSHDL-UHFFFAOYSA-N
XLogP-0.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione (CID 118736425) is 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc([Se][Se]c2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione?
The InChIKey is PBCFRRIWSSSHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4Se2/c23-17-9-10-18(24)21(17)13-1-5-15(6-2-13)27-28-16-7-3-14(4-8-16)22-19(25)11-12-20(22)26/h1-12H.
What are the key properties of 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione?
1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione has a molecular weight of 502.25 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]diselanyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 118736425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).