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

C27H16BrN3S — CID 135153743

IUPAC2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1
InChIInChI=1S/C27H16BrN3S/c28-19-11-6-10-18(16-19)26-29-25(17-8-2-1-3-9-17)30-27(31-26)22-14-7-13-21-20-12-4-5-15-23(20)32-24(21)22/h1-16H
InChIKeyILCWQSZMQABCKM-UHFFFAOYSA-N
MW494.42 g/mol
LogP8.00
Rot. Bonds3

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

2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 135153743) has the molecular formula C27H16BrN3S and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
PubChem CID135153743
Molecular FormulaC27H16BrN3S
Molecular Weight494.42 g/mol
Exact Mass493.02
IUPAC Name2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1
InChIInChI=1S/C27H16BrN3S/c28-19-11-6-10-18(16-19)26-29-25(17-8-2-1-3-9-17)30-27(31-26)22-14-7-13-21-20-12-4-5-15-23(20)32-24(21)22/h1-16H
InChIKeyILCWQSZMQABCKM-UHFFFAOYSA-N
XLogP8.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (CID 135153743) is 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The InChIKey is ILCWQSZMQABCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN3S/c28-19-11-6-10-18(16-19)26-29-25(17-8-2-1-3-9-17)30-27(31-26)22-14-7-13-21-20-12-4-5-15-23(20)32-24(21)22/h1-16H.
What are the key properties of 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 494.42 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 135153743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).