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

C33H18BrN3S2 — CID 134198793

IUPAC2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESBrc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c3c2c1
InChIInChI=1S/C33H18BrN3S2/c34-20-16-17-27-25(18-20)29-23(12-7-15-28(29)38-27)32-35-31(19-8-2-1-3-9-19)36-33(37-32)24-13-6-11-22-21-10-4-5-14-26(21)39-30(22)24/h1-18H
InChIKeyISWMLNVCVYKBKJ-UHFFFAOYSA-N
MW600.57 g/mol
LogP10.37
Rot. Bonds3

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

2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 134198793) has the molecular formula C33H18BrN3S2 and a molecular weight of 600.57 g/mol. Its IUPAC name is 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
PubChem CID134198793
Molecular FormulaC33H18BrN3S2
Molecular Weight600.57 g/mol
Exact Mass599.01
IUPAC Name2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESBrc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c3c2c1
InChIInChI=1S/C33H18BrN3S2/c34-20-16-17-27-25(18-20)29-23(12-7-15-28(29)38-27)32-35-31(19-8-2-1-3-9-19)36-33(37-32)24-13-6-11-22-21-10-4-5-14-26(21)39-30(22)24/h1-18H
InChIKeyISWMLNVCVYKBKJ-UHFFFAOYSA-N
XLogP10.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (CID 134198793) is 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is Brc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c3c2c1.
What is the InChIKey of 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The InChIKey is ISWMLNVCVYKBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18BrN3S2/c34-20-16-17-27-25(18-20)29-23(12-7-15-28(29)38-27)32-35-31(19-8-2-1-3-9-19)36-33(37-32)24-13-6-11-22-21-10-4-5-14-26(21)39-30(22)24/h1-18H.
What are the key properties of 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 600.57 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134198793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).