2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine

C43H27N5OS — CID 155050488

IUPAC2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(Oc2cnc(-c3ccccc3)nc2-c2cccc3c2sc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)cc1
InChIInChI=1S/C43H27N5OS/c1-5-14-28(15-6-1)40-44-27-36(49-32-20-11-4-12-21-32)38(45-40)34-23-13-22-33-35-26-31(24-25-37(35)50-39(33)34)43-47-41(29-16-7-2-8-17-29)46-42(48-43)30-18-9-3-10-19-30/h1-27H
InChIKeyKTMZLTVEDMTXRS-UHFFFAOYSA-N
MW661.79 g/mol
LogP11.16
Rot. Bonds7

About 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155050488) has the molecular formula C43H27N5OS and a molecular weight of 661.79 g/mol. Its IUPAC name is 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155050488
Molecular FormulaC43H27N5OS
Molecular Weight661.79 g/mol
Exact Mass661.19
IUPAC Name2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(Oc2cnc(-c3ccccc3)nc2-c2cccc3c2sc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)cc1
InChIInChI=1S/C43H27N5OS/c1-5-14-28(15-6-1)40-44-27-36(49-32-20-11-4-12-21-32)38(45-40)34-23-13-22-33-35-26-31(24-25-37(35)50-39(33)34)43-47-41(29-16-7-2-8-17-29)46-42(48-43)30-18-9-3-10-19-30/h1-27H
InChIKeyKTMZLTVEDMTXRS-UHFFFAOYSA-N
XLogP11.16
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 155050488) is 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(Oc2cnc(-c3ccccc3)nc2-c2cccc3c2sc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)cc1.
What is the InChIKey of 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KTMZLTVEDMTXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5OS/c1-5-14-28(15-6-1)40-44-27-36(49-32-20-11-4-12-21-32)38(45-40)34-23-13-22-33-35-26-31(24-25-37(35)50-39(33)34)43-47-41(29-16-7-2-8-17-29)46-42(48-43)30-18-9-3-10-19-30/h1-27H.
What are the key properties of 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine?
2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 661.79 g/mol, XLogP of 11.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155050488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).