2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine

C51H33N3S — CID 171414884

IUPAC2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4sc5cccc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)c5c4c3)n2)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)44-20-11-21-47-48(44)45-33-43(30-31-46(45)55-47)51-53-49(40-16-8-3-9-17-40)52-50(54-51)42-19-10-18-41(32-42)35-14-6-2-7-15-35/h1-33H/i3D,8D,9D,16D,17D
InChIKeyGNDRMKXEPVSGDL-VRDWFHIRSA-N
MW724.94 g/mol
LogP13.91
Rot. Bonds7

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine (PubChem CID 171414884) has the molecular formula C51H33N3S and a molecular weight of 724.94 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
PubChem CID171414884
Molecular FormulaC51H33N3S
Molecular Weight724.94 g/mol
Exact Mass724.27
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4sc5cccc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)c5c4c3)n2)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)44-20-11-21-47-48(44)45-33-43(30-31-46(45)55-47)51-53-49(40-16-8-3-9-17-40)52-50(54-51)42-19-10-18-41(32-42)35-14-6-2-7-15-35/h1-33H/i3D,8D,9D,16D,17D
InChIKeyGNDRMKXEPVSGDL-VRDWFHIRSA-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-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155762425
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-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
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-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine
CID 168845137
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
2-[4-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171402433
2-[4-[4-(4-dibenzothiophen-1-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-1-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167580136

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine?
The IUPAC name of 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) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine.
What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine?
The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4sc5cccc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)c5c4c3)n2)c([2H])c1[2H].
What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine?
The InChIKey is GNDRMKXEPVSGDL-VRDWFHIRSA-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)44-20-11-21-47-48(44)45-33-43(30-31-46(45)55-47)51-53-49(40-16-8-3-9-17-40)52-50(54-51)42-19-10-18-41(32-42)35-14-6-2-7-15-35/h1-33H/i3D,8D,9D,16D,17D.
What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine?
2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-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-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine is sourced from PubChem (CID 171414884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).