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

C25H20N4Se2 — CID 56681849

IUPAC(4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESc1ccc([C@H](c2[se]nnc2-c2ccc3ccccc3c2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C25H20N4Se2/c1-2-8-17(9-3-1)22(20-11-6-12-21-24(20)27-28-30-21)25-23(26-29-31-25)19-14-13-16-7-4-5-10-18(16)15-19/h1-5,7-10,13-15,20,22H,6,11-12H2/t20-,22-/m0/s1
InChIKeyJKDSKSSCBFEDKA-UNMCSNQZSA-N
MW534.38 g/mol
LogP4.45
Rot. Bonds4

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

(4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (PubChem CID 56681849) has the molecular formula C25H20N4Se2 and a molecular weight of 534.38 g/mol. Its IUPAC name is (4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.

Molecular Properties

Compound Name(4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
PubChem CID56681849
Molecular FormulaC25H20N4Se2
Molecular Weight534.38 g/mol
Exact Mass536.00
IUPAC Name(4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESc1ccc([C@H](c2[se]nnc2-c2ccc3ccccc3c2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C25H20N4Se2/c1-2-8-17(9-3-1)22(20-11-6-12-21-24(20)27-28-30-21)25-23(26-29-31-25)19-14-13-16-7-4-5-10-18(16)15-19/h1-5,7-10,13-15,20,22H,6,11-12H2/t20-,22-/m0/s1
InChIKeyJKDSKSSCBFEDKA-UNMCSNQZSA-N
XLogP4.45
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.38
LogP ≤ 54.45
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

(4S)-4-[(R)-phenyl-[4-(p-tolyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
CID 56666224
(4S)-4-[(R)-(4-phenylselenadiazol-5-yl)-(p-tolyl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
CID 56668310
(4S)-4-[(R)-phenyl-(4-phenylselenadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
CID 56678503
(4S)-4-[(R)-[4-[2-(2-naphthyl)phenyl]selenadiazol-5-yl]-phenyl-methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
CID 71592801
3,4,5-Triphenyl-1,2-benzoselenazole
CID 141060588
5,10-Dimethyl-[1,2,3]benzoselenadiazolo[5,4-e][1,2,3]benzoselenadiazole
CID 153490227
5,10-Dimethyl-[1,2,3]benzoselenadiazolo[7,6-g][1,2,3]benzoselenadiazole
CID 153490234
7,7-Dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole
CID 156661731
4-Phenanthren-2-ylselenadiazole
CID 21852978
4,5-Dihydronaphtho[1,2-e][1,2,3]benzoselenadiazole
CID 21855460
9-Methyl-4,5-dihydronaphtho[1,2-e][1,2,3]benzoselenadiazole
CID 21855461
10,11-Dihydronaphtho[2,1-e][1,2,3]benzoselenadiazole
CID 21855463

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The IUPAC name of (4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (CID 56681849) is (4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.
What is the SMILES notation for (4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The canonical SMILES for (4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is c1ccc([C@H](c2[se]nnc2-c2ccc3ccccc3c2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The InChIKey is JKDSKSSCBFEDKA-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H20N4Se2/c1-2-8-17(9-3-1)22(20-11-6-12-21-24(20)27-28-30-21)25-23(26-29-31-25)19-14-13-16-7-4-5-10-18(16)15-19/h1-5,7-10,13-15,20,22H,6,11-12H2/t20-,22-/m0/s1.
What are the key properties of (4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
(4S)-4-[(R)-(4-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole has a molecular weight of 534.38 g/mol, XLogP of 4.45, 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-naphthalen-2-ylselenadiazol-5-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is sourced from PubChem (CID 56681849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).