(4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole

C21H18N4Se2 — CID 56678503

IUPAC(4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESc1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C21H18N4Se2/c1-3-8-14(9-4-1)18(16-12-7-13-17-20(16)23-24-26-17)21-19(22-25-27-21)15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,12-13H2/t16-,18-/m0/s1
InChIKeyNEONOHOWAJXFBC-WMZOPIPTSA-N
MW484.32 g/mol
LogP3.30
Rot. Bonds4

About (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole

(4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (PubChem CID 56678503) has the molecular formula C21H18N4Se2 and a molecular weight of 484.32 g/mol. Its IUPAC name is (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.

Molecular Properties

Compound Name(4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
PubChem CID56678503
Molecular FormulaC21H18N4Se2
Molecular Weight484.32 g/mol
Exact Mass485.99
IUPAC Name(4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESc1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C21H18N4Se2/c1-3-8-14(9-4-1)18(16-12-7-13-17-20(16)23-24-26-17)21-19(22-25-27-21)15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,12-13H2/t16-,18-/m0/s1
InChIKeyNEONOHOWAJXFBC-WMZOPIPTSA-N
XLogP3.30
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The IUPAC name of (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (CID 56678503) is (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.
What is the SMILES notation for (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The canonical SMILES for (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is c1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The InChIKey is NEONOHOWAJXFBC-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H18N4Se2/c1-3-8-14(9-4-1)18(16-12-7-13-17-20(16)23-24-26-17)21-19(22-25-27-21)15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,12-13H2/t16-,18-/m0/s1.
What are the key properties of (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
(4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole has a molecular weight of 484.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is sourced from PubChem (CID 56678503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).