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

C25H18ClN2O+ — CID 13112899

IUPAC3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
SMILESClc1ccc(C2=N[n+]3c(cc(-c4ccccc4)cc3-c3ccccc3)OC2)cc1
InChIInChI=1S/C25H18ClN2O/c26-22-13-11-19(12-14-22)23-17-29-25-16-21(18-7-3-1-4-8-18)15-24(28(25)27-23)20-9-5-2-6-10-20/h1-16H,17H2/q+1
InChIKeyJUEMTFGWXIVZOP-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.61
Rot. Bonds3

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

3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium (PubChem CID 13112899) has the molecular formula C25H18ClN2O+ and a molecular weight of 397.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
PubChem CID13112899
Molecular FormulaC25H18ClN2O+
Molecular Weight397.89 g/mol
Exact Mass397.11
IUPAC Name3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
SMILESClc1ccc(C2=N[n+]3c(cc(-c4ccccc4)cc3-c3ccccc3)OC2)cc1
InChIInChI=1S/C25H18ClN2O/c26-22-13-11-19(12-14-22)23-17-29-25-16-21(18-7-3-1-4-8-18)15-24(28(25)27-23)20-9-5-2-6-10-20/h1-16H,17H2/q+1
InChIKeyJUEMTFGWXIVZOP-UHFFFAOYSA-N
XLogP5.61
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
CID 13112903
3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium
CID 12773458
2-chloro-4-[2-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-1-yl]phenol
CID 156757104
2,4-bis(4-chlorophenyl)-6-phenylpyridine
CID 3640020
4-chloro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide
CID 12915374
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
1-chloro-4-(4-chlorophenyl)-2-phenylbenzene
CID 18410681
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
1,2,3-trichloro-5-(4-phenylphenyl)benzene
CID 71394428
2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 135121618
1-chloro-4-(4,4-dimethyl-2-phenylcyclopenten-1-yl)benzene
CID 69123397
2-(4-chlorophenyl)-4-phenyl-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425266

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium?
The IUPAC name of 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium (CID 13112899) is 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium.
What is the SMILES notation for 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium?
The canonical SMILES for 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium is Clc1ccc(C2=N[n+]3c(cc(-c4ccccc4)cc3-c3ccccc3)OC2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium?
The InChIKey is JUEMTFGWXIVZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN2O/c26-22-13-11-19(12-14-22)23-17-29-25-16-21(18-7-3-1-4-8-18)15-24(28(25)27-23)20-9-5-2-6-10-20/h1-16H,17H2/q+1.
What are the key properties of 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium?
3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium has a molecular weight of 397.89 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium is sourced from PubChem (CID 13112899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).