2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine

C49H29N5S2 — CID 130263353

IUPAC2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ncncn4)cc3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C49H29N5S2/c1-2-8-31(9-3-1)49-53-42(30-14-16-32(17-15-30)48-51-28-50-29-52-48)27-43(54-49)37-23-35(33-18-20-46-40(25-33)38-10-4-6-12-44(38)55-46)22-36(24-37)34-19-21-47-41(26-34)39-11-5-7-13-45(39)56-47/h1-29H
InChIKeyLOLKWMQWIMJEQM-UHFFFAOYSA-N
MW751.94 g/mol
LogP13.40
Rot. Bonds6

About 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine

2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine (PubChem CID 130263353) has the molecular formula C49H29N5S2 and a molecular weight of 751.94 g/mol. Its IUPAC name is 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine
PubChem CID130263353
Molecular FormulaC49H29N5S2
Molecular Weight751.94 g/mol
Exact Mass751.19
IUPAC Name2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ncncn4)cc3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C49H29N5S2/c1-2-8-31(9-3-1)49-53-42(30-14-16-32(17-15-30)48-51-28-50-29-52-48)27-43(54-49)37-23-35(33-18-20-46-40(25-33)38-10-4-6-12-44(38)55-46)22-36(24-37)34-19-21-47-41(26-34)39-11-5-7-13-45(39)56-47/h1-29H
InChIKeyLOLKWMQWIMJEQM-UHFFFAOYSA-N
XLogP13.40
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
CID 130262505
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 130262213
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317
2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118650929

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine (CID 130263353) is 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ncncn4)cc3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine?
The InChIKey is LOLKWMQWIMJEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5S2/c1-2-8-31(9-3-1)49-53-42(30-14-16-32(17-15-30)48-51-28-50-29-52-48)27-43(54-49)37-23-35(33-18-20-46-40(25-33)38-10-4-6-12-44(38)55-46)22-36(24-37)34-19-21-47-41(26-34)39-11-5-7-13-45(39)56-47/h1-29H.
What are the key properties of 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine?
2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine has a molecular weight of 751.94 g/mol, XLogP of 13.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 130263353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).