2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene

C16H12N2S2 — CID 134908906

IUPAC2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=NN(c2ccccc2)S2=C1C=C(c1ccccc1)S2
InChIInChI=1S/C16H12N2S2/c1-3-7-13(8-4-1)16-11-15-12-17-18(20(15)19-16)14-9-5-2-6-10-14/h1-12H
InChIKeyFGZJXFPVUIEGDH-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.55
Rot. Bonds2

About 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene

2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 134908906) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID134908906
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=NN(c2ccccc2)S2=C1C=C(c1ccccc1)S2
InChIInChI=1S/C16H12N2S2/c1-3-7-13(8-4-1)16-11-15-12-17-18(20(15)19-16)14-9-5-2-6-10-14/h1-12H
InChIKeyFGZJXFPVUIEGDH-UHFFFAOYSA-N
XLogP4.55
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.55
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 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene with MolForge

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Related Compounds

AJ-797/37155021
CID 5203580
2,4,6-Triphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908521
2-Phenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 12366889
5-Benzyl-2-chloro-3-phenyl-1,3,4,2-thiadiazaphosphole
CID 15761690
2-Chloro-3,5-diphenyl-1,3,4,2-thiadiazaphosphole
CID 15761693
2,6-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908390
3,4-Diisopropyl-1,6-diphenyl-1,6-dihydro-7lambda~4~-[1,2,3]thiadiazolo[5,1-e][1,2,3]thiadiazole
CID 12402537
2H-1,2,3-Benzothiadiazine, 5,6,7,8-tetrahydro-2-phenyl-
CID 607760
2-Methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 15169184
N-[(E)-benzylideneamino]-N-chloroaniline
CID 15025946
5-(4-ethylphenyl)-2-(4-octylphenyl)-5H-thiadiazole
CID 53678817
2-(4-hexylphenyl)-5-(4-octylphenyl)-5H-thiadiazole
CID 53805381

Frequently Asked Questions

What is the IUPAC name of 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene (CID 134908906) is 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene is C1=NN(c2ccccc2)S2=C1C=C(c1ccccc1)S2.
What is the InChIKey of 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is FGZJXFPVUIEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c1-3-7-13(8-4-1)16-11-15-12-17-18(20(15)19-16)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 296.42 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 134908906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).