2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C33H20BrN3S — CID 134198741

IUPAC2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESBrc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c2c1
InChIInChI=1S/C33H20BrN3S/c34-25-17-18-28-27(20-25)30-26(15-8-16-29(30)38-28)33-36-31(22-11-5-2-6-12-22)35-32(37-33)24-14-7-13-23(19-24)21-9-3-1-4-10-21/h1-20H
InChIKeyGQUZKFFMIWHZRI-UHFFFAOYSA-N
MW570.52 g/mol
LogP9.67
Rot. Bonds4

About 2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 134198741) has the molecular formula C33H20BrN3S and a molecular weight of 570.52 g/mol. Its IUPAC name is 2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID134198741
Molecular FormulaC33H20BrN3S
Molecular Weight570.52 g/mol
Exact Mass569.06
IUPAC Name2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESBrc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c2c1
InChIInChI=1S/C33H20BrN3S/c34-25-17-18-28-27(20-25)30-26(15-8-16-29(30)38-28)33-36-31(22-11-5-2-6-12-22)35-32(37-33)24-14-7-13-23(19-24)21-9-3-1-4-10-21/h1-20H
InChIKeyGQUZKFFMIWHZRI-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-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 134198741) is 2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is Brc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c2c1.
What is the InChIKey of 2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is GQUZKFFMIWHZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN3S/c34-25-17-18-28-27(20-25)30-26(15-8-16-29(30)38-28)33-36-31(22-11-5-2-6-12-22)35-32(37-33)24-14-7-13-23(19-24)21-9-3-1-4-10-21/h1-20H.
What are the key properties of 2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
2-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-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-(8-bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 134198741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).