2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine

C51H33N3S — CID 164788714

IUPAC2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c(-c5cccc6c5sc5c(-c7ccccc7)cccc56)c4[2H])n3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C51H33N3S/c1-4-13-34(14-5-1)36-25-29-39(30-26-36)49-52-50(40-31-27-37(28-32-40)35-15-6-2-7-16-35)54-51(53-49)42-20-10-19-41(33-42)44-22-12-24-46-45-23-11-21-43(47(45)55-48(44)46)38-17-8-3-9-18-38/h1-33H/i1D,2D,4D,5D,6D,7D,10D,13D,14D,15D,16D,19D,20D,25D,26D,27D,28D,29D,30D,31D,32D,33D
InChIKeyPLINAIMUFZZWSK-QCEYEQKWSA-N
MW742.05 g/mol
LogP13.91
Rot. Bonds7

About 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine

2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine (PubChem CID 164788714) has the molecular formula C51H33N3S and a molecular weight of 742.05 g/mol. Its IUPAC name is 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
PubChem CID164788714
Molecular FormulaC51H33N3S
Molecular Weight742.05 g/mol
Exact Mass741.38
IUPAC Name2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c(-c5cccc6c5sc5c(-c7ccccc7)cccc56)c4[2H])n3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C51H33N3S/c1-4-13-34(14-5-1)36-25-29-39(30-26-36)49-52-50(40-31-27-37(28-32-40)35-15-6-2-7-16-35)54-51(53-49)42-20-10-19-41(33-42)44-22-12-24-46-45-23-11-21-43(47(45)55-48(44)46)38-17-8-3-9-18-38/h1-33H/i1D,2D,4D,5D,6D,7D,10D,13D,14D,15D,16D,19D,20D,25D,26D,27D,28D,29D,30D,31D,32D,33D
InChIKeyPLINAIMUFZZWSK-QCEYEQKWSA-N
XLogP13.91
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.05
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 164942712
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 168770379
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]carbazole
CID 162780360
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 153494950
2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769947
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153494890
12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 162780300
2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 176831507
9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 162780364
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
CID 176831351
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107069

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine (CID 164788714) is 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c(-c5cccc6c5sc5c(-c7ccccc7)cccc56)c4[2H])n3)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine?
The InChIKey is PLINAIMUFZZWSK-QCEYEQKWSA-N. The full InChI is InChI=1S/C51H33N3S/c1-4-13-34(14-5-1)36-25-29-39(30-26-36)49-52-50(40-31-27-37(28-32-40)35-15-6-2-7-16-35)54-51(53-49)42-20-10-19-41(33-42)44-22-12-24-46-45-23-11-21-43(47(45)55-48(44)46)38-17-8-3-9-18-38/h1-33H/i1D,2D,4D,5D,6D,7D,10D,13D,14D,15D,16D,19D,20D,25D,26D,27D,28D,29D,30D,31D,32D,33D.
What are the key properties of 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine?
2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine has a molecular weight of 742.05 g/mol, XLogP of 13.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 164788714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).