6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium

C31H23N2O+ — CID 13112903

IUPAC6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
SMILESc1ccc(-c2ccc(C3=N[n+]4c(cc(-c5ccccc5)cc4-c4ccccc4)OC3)cc2)cc1
InChIInChI=1S/C31H23N2O/c1-4-10-23(11-5-1)25-16-18-26(19-17-25)29-22-34-31-21-28(24-12-6-2-7-13-24)20-30(33(31)32-29)27-14-8-3-9-15-27/h1-21H,22H2/q+1
InChIKeyDJXQGQMJHBXXLI-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.62
Rot. Bonds4

About 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium

6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium (PubChem CID 13112903) has the molecular formula C31H23N2O+ and a molecular weight of 439.54 g/mol. Its IUPAC name is 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium.

Molecular Properties

Compound Name6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
PubChem CID13112903
Molecular FormulaC31H23N2O+
Molecular Weight439.54 g/mol
Exact Mass439.18
IUPAC Name6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
SMILESc1ccc(-c2ccc(C3=N[n+]4c(cc(-c5ccccc5)cc4-c4ccccc4)OC3)cc2)cc1
InChIInChI=1S/C31H23N2O/c1-4-10-23(11-5-1)25-16-18-26(19-17-25)29-22-34-31-21-28(24-12-6-2-7-13-24)20-30(33(31)32-29)27-14-8-3-9-15-27/h1-21H,22H2/q+1
InChIKeyDJXQGQMJHBXXLI-UHFFFAOYSA-N
XLogP6.62
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium 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

3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
CID 13112899
3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium
CID 12773458
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
7-methyl-3-(4-phenylphenyl)-2H-1,4-benzoxazine
CID 118129533
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1-(1-methylcyclopropyl)-2,4,6-triphenylpyridin-1-ium
CID 154719600
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615

Frequently Asked Questions

What is the IUPAC name of 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium?
The IUPAC name of 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium (CID 13112903) is 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium.
What is the SMILES notation for 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium?
The canonical SMILES for 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium is c1ccc(-c2ccc(C3=N[n+]4c(cc(-c5ccccc5)cc4-c4ccccc4)OC3)cc2)cc1.
What is the InChIKey of 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium?
The InChIKey is DJXQGQMJHBXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N2O/c1-4-10-23(11-5-1)25-16-18-26(19-17-25)29-22-34-31-21-28(24-12-6-2-7-13-24)20-30(33(31)32-29)27-14-8-3-9-15-27/h1-21H,22H2/q+1.
What are the key properties of 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium?
6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium has a molecular weight of 439.54 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium is sourced from PubChem (CID 13112903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).