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

C57H37N3S — CID 164942425

IUPAC2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6)cc5)cc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C57H37N3S/c1-3-12-38(13-4-1)46-16-11-17-48(36-46)56-58-55(59-57(60-56)52-20-8-7-18-49(52)44-14-5-2-6-15-44)45-32-30-42(31-33-45)40-24-22-39(23-25-40)41-26-28-43(29-27-41)47-34-35-51-50-19-9-10-21-53(50)61-54(51)37-47/h1-37H
InChIKeyPJDUICSLRCSNOX-UHFFFAOYSA-N
MW796.01 g/mol
LogP15.58
Rot. Bonds8

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

2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 164942425) has the molecular formula C57H37N3S and a molecular weight of 796.01 g/mol. Its IUPAC name is 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID164942425
Molecular FormulaC57H37N3S
Molecular Weight796.01 g/mol
Exact Mass795.27
IUPAC Name2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6)cc5)cc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C57H37N3S/c1-3-12-38(13-4-1)46-16-11-17-48(36-46)56-58-55(59-57(60-56)52-20-8-7-18-49(52)44-14-5-2-6-15-44)45-32-30-42(31-33-45)40-24-22-39(23-25-40)41-26-28-43(29-27-41)47-34-35-51-50-19-9-10-21-53(50)61-54(51)37-47/h1-37H
InChIKeyPJDUICSLRCSNOX-UHFFFAOYSA-N
XLogP15.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.01
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942654
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-dibenzothiophen-1-yl-4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139305041
2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199446
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146669978
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-(1-benzothiophen-2-yl)-4-dibenzothiophen-3-yl-6-(2-phenylphenyl)-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-(4-naphthalen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 157358574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 164942425) is 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(-c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6)cc5)cc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is PJDUICSLRCSNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3S/c1-3-12-38(13-4-1)46-16-11-17-48(36-46)56-58-55(59-57(60-56)52-20-8-7-18-49(52)44-14-5-2-6-15-44)45-32-30-42(31-33-45)40-24-22-39(23-25-40)41-26-28-43(29-27-41)47-34-35-51-50-19-9-10-21-53(50)61-54(51)37-47/h1-37H.
What are the key properties of 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine?
2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 796.01 g/mol, XLogP of 15.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164942425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).