2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C51H33N3S — CID 155762425

IUPAC2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5sc6cccc(-c7nc(-c8ccccc8)nc(-c8cccc(-c9ccccc9)c8)n7)c6c5c4)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C51H33N3S/c1-4-12-34(13-5-1)36-22-24-37(25-23-36)38-26-28-39(29-27-38)42-30-31-46-45(33-42)48-44(20-11-21-47(48)55-46)51-53-49(40-16-8-3-9-17-40)52-50(54-51)43-19-10-18-41(32-43)35-14-6-2-7-15-35/h1-33H/i1D,4D,5D,12D,13D
InChIKeyQUSNLSDWLKXQTR-RJUHWWGZSA-N
MW724.94 g/mol
LogP13.91
Rot. Bonds7

About 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 155762425) has the molecular formula C51H33N3S and a molecular weight of 724.94 g/mol. Its IUPAC name is 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID155762425
Molecular FormulaC51H33N3S
Molecular Weight724.94 g/mol
Exact Mass724.27
IUPAC Name2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5sc6cccc(-c7nc(-c8ccccc8)nc(-c8cccc(-c9ccccc9)c8)n7)c6c5c4)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C51H33N3S/c1-4-12-34(13-5-1)36-22-24-37(25-23-36)38-26-28-39(29-27-38)42-30-31-46-45(33-42)48-44(20-11-21-47(48)55-46)51-53-49(40-16-8-3-9-17-40)52-50(54-51)43-19-10-18-41(32-43)35-14-6-2-7-15-35/h1-33H/i1D,4D,5D,12D,13D
InChIKeyQUSNLSDWLKXQTR-RJUHWWGZSA-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 ≤ 500724.94
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[8-[3-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-[4-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-[4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 159114828
2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 171414884
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091
2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 171050676
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199446
2-phenyl-4-(2-phenylphenyl)-6-[8-[3-(3-phenylphenyl)-2-[3-[2-phenyl-3-[4-phenyl-6-[8-[2-phenyl-3-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155470904
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 155762425) is 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5sc6cccc(-c7nc(-c8ccccc8)nc(-c8cccc(-c9ccccc9)c8)n7)c6c5c4)cc3)cc2)c([2H])c1[2H].
What is the InChIKey of 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is QUSNLSDWLKXQTR-RJUHWWGZSA-N. The full InChI is InChI=1S/C51H33N3S/c1-4-12-34(13-5-1)36-22-24-37(25-23-36)38-26-28-39(29-27-38)42-30-31-46-45(33-42)48-44(20-11-21-47(48)55-46)51-53-49(40-16-8-3-9-17-40)52-50(54-51)43-19-10-18-41(32-43)35-14-6-2-7-15-35/h1-33H/i1D,4D,5D,12D,13D.
What are the key properties of 2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 724.94 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-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155762425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).