2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine

C57H37N3S — CID 165107062

IUPAC2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc5c4sc4cc(-c6ccccc6)ccc45)n3)c2)cc1
InChIInChI=1S/C57H37N3S/c1-6-17-38(18-7-1)43-29-30-50-51-27-16-28-52(54(51)61-53(50)37-43)57-59-55(48-33-44(39-19-8-2-9-20-39)31-45(34-48)40-21-10-3-11-22-40)58-56(60-57)49-35-46(41-23-12-4-13-24-41)32-47(36-49)42-25-14-5-15-26-42/h1-37H
InChIKeyZHZAQEFMRZIGPU-UHFFFAOYSA-N
MW796.01 g/mol
LogP15.58
Rot. Bonds8

About 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine

2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine (PubChem CID 165107062) has the molecular formula C57H37N3S and a molecular weight of 796.01 g/mol. Its IUPAC name is 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
PubChem CID165107062
Molecular FormulaC57H37N3S
Molecular Weight796.01 g/mol
Exact Mass795.27
IUPAC Name2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc5c4sc4cc(-c6ccccc6)ccc45)n3)c2)cc1
InChIInChI=1S/C57H37N3S/c1-6-17-38(18-7-1)43-29-30-50-51-27-16-28-52(54(51)61-53(50)37-43)57-59-55(48-33-44(39-19-8-2-9-20-39)31-45(34-48)40-21-10-3-11-22-40)58-56(60-57)49-35-46(41-23-12-4-13-24-41)32-47(36-49)42-25-14-5-15-26-42/h1-37H
InChIKeyZHZAQEFMRZIGPU-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-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 147900482
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 171445753
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442031
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146669978
2-dibenzothiophen-4-yl-4-[4-(3-phenylphenyl)naphthalen-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155481333
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 177119517

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine (CID 165107062) is 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc5c4sc4cc(-c6ccccc6)ccc45)n3)c2)cc1.
What is the InChIKey of 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine?
The InChIKey is ZHZAQEFMRZIGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3S/c1-6-17-38(18-7-1)43-29-30-50-51-27-16-28-52(54(51)61-53(50)37-43)57-59-55(48-33-44(39-19-8-2-9-20-39)31-45(34-48)40-21-10-3-11-22-40)58-56(60-57)49-35-46(41-23-12-4-13-24-41)32-47(36-49)42-25-14-5-15-26-42/h1-37H.
What are the key properties of 2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine?
2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-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-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 165107062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).