2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C48H36N6OS — CID 174257581

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Sc4ccccc4O5)c(C4NC(c5ccccc5)NC(c5ccccc5)N4)c3)n2)cc1
InChIInChI=1S/C48H36N6OS/c1-5-16-31(17-6-1)43-49-44(32-18-7-2-8-19-32)52-47(51-43)35-28-29-36(37-24-15-26-40-42(37)56-41-27-14-13-25-39(41)55-40)38(30-35)48-53-45(33-20-9-3-10-21-33)50-46(54-48)34-22-11-4-12-23-34/h1-30,45-46,48,50,53-54H
InChIKeyVSNAMQVBIXTBIY-UHFFFAOYSA-N
MW744.92 g/mol
LogP10.98
Rot. Bonds7

About 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174257581) has the molecular formula C48H36N6OS and a molecular weight of 744.92 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID174257581
Molecular FormulaC48H36N6OS
Molecular Weight744.92 g/mol
Exact Mass744.27
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Sc4ccccc4O5)c(C4NC(c5ccccc5)NC(c5ccccc5)N4)c3)n2)cc1
InChIInChI=1S/C48H36N6OS/c1-5-16-31(17-6-1)43-49-44(32-18-7-2-8-19-32)52-47(51-43)35-28-29-36(37-24-15-26-40-42(37)56-41-27-14-13-25-39(41)55-40)38(30-35)48-53-45(33-20-9-3-10-21-33)50-46(54-48)34-22-11-4-12-23-34/h1-30,45-46,48,50,53-54H
InChIKeyVSNAMQVBIXTBIY-UHFFFAOYSA-N
XLogP10.98
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 510.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-dibenzofuran-2-yl-4-phenoxathiin-1-yl-6-triphenylen-2-yl-1,3,5-triazine
CID 129223961
2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174257791
2-(9-phenoxathiin-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 165382224
2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174259355
2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenoxathiin-3-yl-6-phenyl-1,3,5-triazine
CID 168802957
2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole
CID 91119995
4-phenyl-6-(3-phenylphenyl)-2-spiro[adamantane-2,8'-indeno[1,2-a]phenoxathiine]-10'-ylpyrimidine
CID 168834770
2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 58273818
2,4-diphenyl-6-[8-(9-phenyl-9H-fluoren-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 171597120
2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164937287
2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine
CID 134571975
2-[3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164937190

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 174257581) is 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4Sc4ccccc4O5)c(C4NC(c5ccccc5)NC(c5ccccc5)N4)c3)n2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is VSNAMQVBIXTBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N6OS/c1-5-16-31(17-6-1)43-49-44(32-18-7-2-8-19-32)52-47(51-43)35-28-29-36(37-24-15-26-40-42(37)56-41-27-14-13-25-39(41)55-40)38(30-35)48-53-45(33-20-9-3-10-21-33)50-46(54-48)34-22-11-4-12-23-34/h1-30,45-46,48,50,53-54H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 744.92 g/mol, XLogP of 10.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)-4-phenoxathiin-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174257581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).