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

C49H29N5S2 — CID 130262213

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ncccn4)cc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C49H29N5S2/c1-2-9-30(10-3-1)47-52-48(32-17-15-31(16-18-32)46-50-23-8-24-51-46)54-49(53-47)37-26-35(33-19-21-44-40(28-33)38-11-4-6-13-42(38)55-44)25-36(27-37)34-20-22-45-41(29-34)39-12-5-7-14-43(39)56-45/h1-29H
InChIKeyHXEMTDDTXDEYHR-UHFFFAOYSA-N
MW751.94 g/mol
LogP13.40
Rot. Bonds6

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

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine (PubChem CID 130262213) has the molecular formula C49H29N5S2 and a molecular weight of 751.94 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
PubChem CID130262213
Molecular FormulaC49H29N5S2
Molecular Weight751.94 g/mol
Exact Mass751.19
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ncccn4)cc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C49H29N5S2/c1-2-9-30(10-3-1)47-52-48(32-17-15-31(16-18-32)46-50-23-8-24-51-46)54-49(53-47)37-26-35(33-19-21-44-40(28-33)38-11-4-6-13-42(38)55-44)25-36(27-37)34-20-22-45-41(29-34)39-12-5-7-14-43(39)56-45/h1-29H
InChIKeyHXEMTDDTXDEYHR-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

2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118650929
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(4-pyrimidin-2-ylphenyl)pyrimidine
CID 130262505
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 161440420
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
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-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-(3-dibenzothiophen-2-yl-5-dibenzothiophen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402536
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2-[4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3,5-triazine
CID 130263353
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 130263187

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine (CID 130262213) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ncccn4)cc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine?
The InChIKey is HXEMTDDTXDEYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5S2/c1-2-9-30(10-3-1)47-52-48(32-17-15-31(16-18-32)46-50-23-8-24-51-46)54-49(53-47)37-26-35(33-19-21-44-40(28-33)38-11-4-6-13-42(38)55-44)25-36(27-37)34-20-22-45-41(29-34)39-12-5-7-14-43(39)56-45/h1-29H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-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-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 130262213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).