(4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole

C31H24N4Se2 — CID 71592801

IUPAC(4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESc1ccc([C@H](c2[se]nnc2-c2ccccc2-c2ccc3ccccc3c2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C31H24N4Se2/c1-2-10-21(11-3-1)28(26-15-8-16-27-29(26)32-34-36-27)31-30(33-35-37-31)25-14-7-6-13-24(25)23-18-17-20-9-4-5-12-22(20)19-23/h1-7,9-14,17-19,26,28H,8,15-16H2/t26-,28-/m0/s1
InChIKeyJAFTVBBBOQOJTO-XCZPVHLTSA-N
MW610.48 g/mol
LogP6.12
Rot. Bonds5

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

(4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (PubChem CID 71592801) has the molecular formula C31H24N4Se2 and a molecular weight of 610.48 g/mol. Its IUPAC name is (4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.

Molecular Properties

Compound Name(4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
PubChem CID71592801
Molecular FormulaC31H24N4Se2
Molecular Weight610.48 g/mol
Exact Mass612.03
IUPAC Name(4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESc1ccc([C@H](c2[se]nnc2-c2ccccc2-c2ccc3ccccc3c2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C31H24N4Se2/c1-2-10-21(11-3-1)28(26-15-8-16-27-29(26)32-34-36-27)31-30(33-35-37-31)25-14-7-6-13-24(25)23-18-17-20-9-4-5-12-22(20)19-23/h1-7,9-14,17-19,26,28H,8,15-16H2/t26-,28-/m0/s1
InChIKeyJAFTVBBBOQOJTO-XCZPVHLTSA-N
XLogP6.12
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.48
LogP ≤ 56.12
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-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The IUPAC name of (4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (CID 71592801) is (4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.
What is the SMILES notation for (4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The canonical SMILES for (4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is c1ccc([C@H](c2[se]nnc2-c2ccccc2-c2ccc3ccccc3c2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The InChIKey is JAFTVBBBOQOJTO-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H24N4Se2/c1-2-10-21(11-3-1)28(26-15-8-16-27-29(26)32-34-36-27)31-30(33-35-37-31)25-14-7-6-13-24(25)23-18-17-20-9-4-5-12-22(20)19-23/h1-7,9-14,17-19,26,28H,8,15-16H2/t26-,28-/m0/s1.
What are the key properties of (4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
(4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole has a molecular weight of 610.48 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-[4-(2-naphthalen-2-ylphenyl)selenadiazol-5-yl]-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is sourced from PubChem (CID 71592801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).