2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene

C22H16N2S2 — CID 134908521

IUPAC2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=C(c2ccccc2)C2=S(S1)N(c1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C22H16N2S2/c1-4-10-17(11-5-1)20-16-25-26-22(20)21(18-12-6-2-7-13-18)23-24(26)19-14-8-3-9-15-19/h1-16H
InChIKeyNPQYQLQBTQQZHI-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.97
Rot. Bonds3

About 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene

2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 134908521) has the molecular formula C22H16N2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID134908521
Molecular FormulaC22H16N2S2
Molecular Weight372.52 g/mol
Exact Mass372.08
IUPAC Name2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=C(c2ccccc2)C2=S(S1)N(c1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C22H16N2S2/c1-4-10-17(11-5-1)20-16-25-26-22(20)21(18-12-6-2-7-13-18)23-24(26)19-14-8-3-9-15-19/h1-16H
InChIKeyNPQYQLQBTQQZHI-UHFFFAOYSA-N
XLogP5.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzophenone phenylhydrazone
CID 68456
AJ-797/37155021
CID 5203580
dilithium;[(E)-1,3-diphenylpropan-2-ylideneamino]-phenylazanide
CID 25129895
2,6-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908390
2,7-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908906
(3,5-diphenyl-1,3,4-thiadiazol-2(3H)-ylidene)(phenyl)ethanethial
CID 7314345
3,4-Diisopropyl-1,6-diphenyl-1,6-dihydro-7lambda~4~-[1,2,3]thiadiazolo[5,1-e][1,2,3]thiadiazole
CID 12402537
(2Z)-2-(3,5-diphenyl-1,3,4-thiadiazol-2-ylidene)-1-phenylethanethione
CID 10915694
3,4-diisopropyl-1-phenyl-1H-7lambda~4~-[1,2]dithiolo[5,1-e][1,2,3]thiadiazole
CID 12402519
2-Methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 15169184
1,3-Diphenyl-3-phenyliminopropane-1-thione
CID 91607998
8-Methyl-2,4-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 2748699

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene (CID 134908521) is 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene is C1=C(c2ccccc2)C2=S(S1)N(c1ccccc1)N=C2c1ccccc1.
What is the InChIKey of 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is NPQYQLQBTQQZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2S2/c1-4-10-17(11-5-1)20-16-25-26-22(20)21(18-12-6-2-7-13-18)23-24(26)19-14-8-3-9-15-19/h1-16H.
What are the key properties of 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 372.52 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 134908521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).