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

C39H22BrN3S2 — CID 134198647

IUPAC2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
SMILESBrc1ccc2sc3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc8ccccc8c7c6)n5)cc4)c3c2c1
InChIInChI=1S/C39H22BrN3S2/c40-27-18-20-34-31(22-27)36-28(10-6-12-35(36)45-34)23-13-15-25(16-14-23)38-41-37(24-7-2-1-3-8-24)42-39(43-38)26-17-19-33-30(21-26)29-9-4-5-11-32(29)44-33/h1-22H
InChIKeyIKKRXIONSONNDG-UHFFFAOYSA-N
MW676.66 g/mol
LogP12.04
Rot. Bonds4

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

2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 134198647) has the molecular formula C39H22BrN3S2 and a molecular weight of 676.66 g/mol. Its IUPAC name is 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
PubChem CID134198647
Molecular FormulaC39H22BrN3S2
Molecular Weight676.66 g/mol
Exact Mass675.04
IUPAC Name2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
SMILESBrc1ccc2sc3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc8ccccc8c7c6)n5)cc4)c3c2c1
InChIInChI=1S/C39H22BrN3S2/c40-27-18-20-34-31(22-27)36-28(10-6-12-35(36)45-34)23-13-15-25(16-14-23)38-41-37(24-7-2-1-3-8-24)42-39(43-38)26-17-19-33-30(21-26)29-9-4-5-11-32(29)44-33/h1-22H
InChIKeyIKKRXIONSONNDG-UHFFFAOYSA-N
XLogP12.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine (CID 134198647) is 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine is Brc1ccc2sc3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc8ccccc8c7c6)n5)cc4)c3c2c1.
What is the InChIKey of 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is IKKRXIONSONNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22BrN3S2/c40-27-18-20-34-31(22-27)36-28(10-6-12-35(36)45-34)23-13-15-25(16-14-23)38-41-37(24-7-2-1-3-8-24)42-39(43-38)26-17-19-33-30(21-26)29-9-4-5-11-32(29)44-33/h1-22H.
What are the key properties of 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 676.66 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134198647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).