3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene

C18H16N2 — CID 163800958

IUPAC3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene
SMILESc1ccc(C2=NC3CCC3C(c3ccccc3)=N2)cc1
InChIInChI=1S/C18H16N2/c1-3-7-13(8-4-1)17-15-11-12-16(15)19-18(20-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyNEXKNTHYQZQYGL-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.71
Rot. Bonds2

About 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene

3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene (PubChem CID 163800958) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene.

Molecular Properties

Compound Name3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene
PubChem CID163800958
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene
SMILESc1ccc(C2=NC3CCC3C(c3ccccc3)=N2)cc1
InChIInChI=1S/C18H16N2/c1-3-7-13(8-4-1)17-15-11-12-16(15)19-18(20-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyNEXKNTHYQZQYGL-UHFFFAOYSA-N
XLogP3.71
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2,4,5-triphenyl-4H-imidazole
CID 158444509
4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 12999867
(4aS)-2,4-diphenyl-4a,5,6,7,8,8a-hexahydro-4H-imidazo[4,5-b]quinoxalin-4-ium
CID 134834494
(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 125477997
(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
CID 66966167
2,6-bis(4,5-diphenyl-4H-imidazol-2-yl)pyridine;vanadium;trichloride
CID 173244045
2,3-diphenylbicyclo[2.2.1]hept-2-ene
CID 14908753
(2S)-2,4-diphenyl-2H-1,3,5-thiadiazin-6-amine
CID 6940266
1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole
CID 13153343
(2R)-2,4-diphenyl-2H-1,3,5-thiadiazin-6-amine
CID 6940267
3-methyl-6-phenyl-2H-1,3,5-triazine-2,4-diamine
CID 142941536
4-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazine
CID 123991921

Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene?
The IUPAC name of 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene (CID 163800958) is 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene.
What is the SMILES notation for 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene?
The canonical SMILES for 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene is c1ccc(C2=NC3CCC3C(c3ccccc3)=N2)cc1.
What is the InChIKey of 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene?
The InChIKey is NEXKNTHYQZQYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c1-3-7-13(8-4-1)17-15-11-12-16(15)19-18(20-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene?
3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene has a molecular weight of 260.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-2,4-diazabicyclo[4.2.0]octa-2,4-diene is sourced from PubChem (CID 163800958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).