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

C25H18BrN2S+ — CID 12773458

IUPAC3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium
SMILESBrc1ccc(C2=N[n+]3c(cc(-c4ccccc4)cc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C25H18BrN2S/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
InChIKeyQGIJHVIYBPFHKA-UHFFFAOYSA-N
MW458.40 g/mol
LogP6.43
Rot. Bonds3

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

3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium (PubChem CID 12773458) has the molecular formula C25H18BrN2S+ and a molecular weight of 458.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium.

Molecular Properties

Compound Name3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium
PubChem CID12773458
Molecular FormulaC25H18BrN2S+
Molecular Weight458.40 g/mol
Exact Mass457.04
IUPAC Name3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium
SMILESBrc1ccc(C2=N[n+]3c(cc(-c4ccccc4)cc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C25H18BrN2S/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
InChIKeyQGIJHVIYBPFHKA-UHFFFAOYSA-N
XLogP6.43
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 56.43
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
1-(4-bromophenyl)-3-[4-[4-[3-(4-bromophenyl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-5-(4-phenylphenyl)benzene
CID 102428633
3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
CID 13112899
4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium
CID 98328852
4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol
CID 156757102
1-bromo-4-phenylbenzene;N-methylmethanamine
CID 66862098
5-(4-bromophenyl)-N,3-diphenyl-6H-1,3,4-thiadiazin-2-imine
CID 102528484
2-(4-bromophenyl)-4-(4-methylphenyl)-6-phenylpyridine
CID 141475608
1,3-dibromo-5-phenylbenzene
CID 3014933
1-bromo-4-(4-iodophenyl)benzene;1-bromo-4-phenylbenzene
CID 162245084
2-(4-bromophenyl)-4-naphthalen-2-yl-6-phenylpyridine
CID 141475623
1-bromo-4-phenylbenzene;1,3-dioxolane
CID 175223614

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium?
The IUPAC name of 3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium (CID 12773458) is 3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium.
What is the SMILES notation for 3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium?
The canonical SMILES for 3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium is Brc1ccc(C2=N[n+]3c(cc(-c4ccccc4)cc3-c3ccccc3)SC2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium?
The InChIKey is QGIJHVIYBPFHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN2S/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-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium?
3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium has a molecular weight of 458.40 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]thiadiazin-5-ium is sourced from PubChem (CID 12773458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).