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

C38H23BrN4S — CID 152888267

IUPAC2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
SMILESBrc1cc(-c2ccc(-c3cccnc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)c1
InChIInChI=1S/C38H23BrN4S/c39-30-21-28(25-17-15-24(16-18-25)27-10-7-19-40-23-27)20-29(22-30)37-41-36(26-8-2-1-3-9-26)42-38(43-37)32-12-6-14-34-35(32)31-11-4-5-13-33(31)44-34/h1-23H
InChIKeyUCXWYHLTYWSOLO-UHFFFAOYSA-N
MW647.60 g/mol
LogP10.73
Rot. Bonds5

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

2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 152888267) has the molecular formula C38H23BrN4S and a molecular weight of 647.60 g/mol. Its IUPAC name is 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
PubChem CID152888267
Molecular FormulaC38H23BrN4S
Molecular Weight647.60 g/mol
Exact Mass646.08
IUPAC Name2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
SMILESBrc1cc(-c2ccc(-c3cccnc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)c1
InChIInChI=1S/C38H23BrN4S/c39-30-21-28(25-17-15-24(16-18-25)27-10-7-19-40-23-27)20-29(22-30)37-41-36(26-8-2-1-3-9-26)42-38(43-37)32-12-6-14-34-35(32)31-11-4-5-13-33(31)44-34/h1-23H
InChIKeyUCXWYHLTYWSOLO-UHFFFAOYSA-N
XLogP10.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130261995
2-(3-bromo-5-pyridin-3-ylphenyl)-4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155195987
2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155079474
4-(3-bromo-5-pyridin-3-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 149414750
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130262835
2-(3-bromo-5-pyridin-3-ylphenyl)-4-(4-phenylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 155708586
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(2-methylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130263493
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-(3-bromo-5-pyridin-4-ylphenyl)-4-pyridin-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155708562
2-(3-bromo-5-pyridin-3-ylphenyl)-4-pyridin-4-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155708589

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine (CID 152888267) is 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine is Brc1cc(-c2ccc(-c3cccnc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccccc5c34)n2)c1.
What is the InChIKey of 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine?
The InChIKey is UCXWYHLTYWSOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BrN4S/c39-30-21-28(25-17-15-24(16-18-25)27-10-7-19-40-23-27)20-29(22-30)37-41-36(26-8-2-1-3-9-26)42-38(43-37)32-12-6-14-34-35(32)31-11-4-5-13-33(31)44-34/h1-23H.
What are the key properties of 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine?
2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 647.60 g/mol, XLogP of 10.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(4-pyridin-3-ylphenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 152888267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).