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

C21H16Cl2N4Se2 — CID 56669629

IUPAC(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESClc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C21H16Cl2N4Se2/c22-14-8-4-12(5-9-14)18(16-2-1-3-17-20(16)25-26-28-17)21-19(24-27-29-21)13-6-10-15(23)11-7-13/h4-11,16,18H,1-3H2/t16-,18-/m0/s1
InChIKeyPZZUANPVKWMDHF-WMZOPIPTSA-N
MW553.21 g/mol
LogP4.61
Rot. Bonds4

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

(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (PubChem CID 56669629) has the molecular formula C21H16Cl2N4Se2 and a molecular weight of 553.21 g/mol. Its IUPAC name is (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.

Molecular Properties

Compound Name(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
PubChem CID56669629
Molecular FormulaC21H16Cl2N4Se2
Molecular Weight553.21 g/mol
Exact Mass553.91
IUPAC Name(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESClc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C21H16Cl2N4Se2/c22-14-8-4-12(5-9-14)18(16-2-1-3-17-20(16)25-26-28-17)21-19(24-27-29-21)13-6-10-15(23)11-7-13/h4-11,16,18H,1-3H2/t16-,18-/m0/s1
InChIKeyPZZUANPVKWMDHF-WMZOPIPTSA-N
XLogP4.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.21
LogP ≤ 54.61
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)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The IUPAC name of (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (CID 56669629) is (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.
What is the SMILES notation for (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The canonical SMILES for (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is Clc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The InChIKey is PZZUANPVKWMDHF-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H16Cl2N4Se2/c22-14-8-4-12(5-9-14)18(16-2-1-3-17-20(16)25-26-28-17)21-19(24-27-29-21)13-6-10-15(23)11-7-13/h4-11,16,18H,1-3H2/t16-,18-/m0/s1.
What are the key properties of (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole has a molecular weight of 553.21 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-chlorophenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is sourced from PubChem (CID 56669629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).