2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

C33H20BrN3S — CID 126592497

IUPAC2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESBrc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1
InChIInChI=1S/C33H20BrN3S/c34-25-19-23(21-10-3-1-4-11-21)18-24(20-25)32-35-31(22-12-5-2-6-13-22)36-33(37-32)28-16-9-15-27-26-14-7-8-17-29(26)38-30(27)28/h1-20H
InChIKeyOAKKFYMWOWIKSG-UHFFFAOYSA-N
MW570.52 g/mol
LogP9.67
Rot. Bonds4

About 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 126592497) has the molecular formula C33H20BrN3S and a molecular weight of 570.52 g/mol. Its IUPAC name is 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
PubChem CID126592497
Molecular FormulaC33H20BrN3S
Molecular Weight570.52 g/mol
Exact Mass569.06
IUPAC Name2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESBrc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1
InChIInChI=1S/C33H20BrN3S/c34-25-19-23(21-10-3-1-4-11-21)18-24(20-25)32-35-31(22-12-5-2-6-13-22)36-33(37-32)28-16-9-15-27-26-14-7-8-17-29(26)38-30(27)28/h1-20H
InChIKeyOAKKFYMWOWIKSG-UHFFFAOYSA-N
XLogP9.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (CID 126592497) is 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is Brc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1.
What is the InChIKey of 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The InChIKey is OAKKFYMWOWIKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN3S/c34-25-19-23(21-10-3-1-4-11-21)18-24(20-25)32-35-31(22-12-5-2-6-13-22)36-33(37-32)28-16-9-15-27-26-14-7-8-17-29(26)38-30(27)28/h1-20H.
What are the key properties of 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 570.52 g/mol, XLogP of 9.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 126592497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).