2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one

C26H16N2O2Se4 — CID 118736430

IUPAC2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ccc([Se][Se]c2ccc(-n3[se]c4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C26H16N2O2Se4/c29-25-21-5-1-3-7-23(21)31-27(25)17-9-13-19(14-10-17)33-34-20-15-11-18(12-16-20)28-26(30)22-6-2-4-8-24(22)32-28/h1-16H
InChIKeyQINDZEJQIPQQSL-UHFFFAOYSA-N
MW704.27 g/mol
LogP1.68
Rot. Bonds5

About 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one

2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one (PubChem CID 118736430) has the molecular formula C26H16N2O2Se4 and a molecular weight of 704.27 g/mol. Its IUPAC name is 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one
PubChem CID118736430
Molecular FormulaC26H16N2O2Se4
Molecular Weight704.27 g/mol
Exact Mass707.79
IUPAC Name2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ccc([Se][Se]c2ccc(-n3[se]c4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C26H16N2O2Se4/c29-25-21-5-1-3-7-23(21)31-27(25)17-9-13-19(14-10-17)33-34-20-15-11-18(12-16-20)28-26(30)22-6-2-4-8-24(22)32-28/h1-16H
InChIKeyQINDZEJQIPQQSL-UHFFFAOYSA-N
XLogP1.68
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1,2-benzoselenazol-3-one
CID 3194
2-(4-deuteriophenyl)-1,2-benzoselenazol-3-one
CID 53238068
2-(4-benzoylphenyl)-1,2-benzoselenazol-3-one
CID 166634575
2-(2,3,4,5,6-pentadeuteriophenyl)-1,2-benzoselenazol-3-one
CID 53238069
2-(3,5-dimethoxyphenyl)-1,2-benzoselenazol-3-one
CID 88621180
2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid
CID 86038438
2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one
CID 175155762
2-(2-methoxyphenyl)-1,2-benzoselenazol-3-one
CID 88621311
2-(3-hydroxy-2-pyridinyl)-1,2-benzoselenazol-3-one
CID 13277178
2-(2,5-dimethylphenyl)-1,2-benzoselenazol-3-one
CID 25181203
2-(2,4-difluorophenyl)-1,2-benzoselenazol-3-one
CID 166630257
CID 11618465
CID 11618465

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one (CID 118736430) is 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1-c1ccc([Se][Se]c2ccc(-n3[se]c4ccccc4c3=O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one?
The InChIKey is QINDZEJQIPQQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2Se4/c29-25-21-5-1-3-7-23(21)31-27(25)17-9-13-19(14-10-17)33-34-20-15-11-18(12-16-20)28-26(30)22-6-2-4-8-24(22)32-28/h1-16H.
What are the key properties of 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one?
2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one has a molecular weight of 704.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 118736430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).