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

C22H20N4Se2 — CID 56668310

IUPAC(4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESCc1ccc([C@H](c2[se]nnc2-c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C22H20N4Se2/c1-14-10-12-15(13-11-14)19(17-8-5-9-18-21(17)24-25-27-18)22-20(23-26-28-22)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19H,5,8-9H2,1H3/t17-,19-/m0/s1
InChIKeyZSQQSEMQMIJTOH-HKUYNNGSSA-N
MW498.35 g/mol
LogP3.61
Rot. Bonds4

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

(4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (PubChem CID 56668310) has the molecular formula C22H20N4Se2 and a molecular weight of 498.35 g/mol. Its IUPAC name is (4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.

Molecular Properties

Compound Name(4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
PubChem CID56668310
Molecular FormulaC22H20N4Se2
Molecular Weight498.35 g/mol
Exact Mass500.00
IUPAC Name(4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESCc1ccc([C@H](c2[se]nnc2-c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C22H20N4Se2/c1-14-10-12-15(13-11-14)19(17-8-5-9-18-21(17)24-25-27-18)22-20(23-26-28-22)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19H,5,8-9H2,1H3/t17-,19-/m0/s1
InChIKeyZSQQSEMQMIJTOH-HKUYNNGSSA-N
XLogP3.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.35
LogP ≤ 53.61
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-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The IUPAC name of (4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (CID 56668310) is (4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.
What is the SMILES notation for (4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The canonical SMILES for (4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is Cc1ccc([C@H](c2[se]nnc2-c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The InChIKey is ZSQQSEMQMIJTOH-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H20N4Se2/c1-14-10-12-15(13-11-14)19(17-8-5-9-18-21(17)24-25-27-18)22-20(23-26-28-22)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19H,5,8-9H2,1H3/t17-,19-/m0/s1.
What are the key properties of (4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
(4S)-4-[(R)-(4-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole has a molecular weight of 498.35 g/mol, XLogP of 3.61, 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-methylphenyl)-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is sourced from PubChem (CID 56668310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).