2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine

C45H27N3O2S — CID 170145482

IUPAC2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4oc5cccc(-c6cccc7c6sc6ccccc67)c5c34)=NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H27N3O2S/c1-2-12-26(13-3-1)43-46-44(32-19-10-22-35-39(32)31-15-4-6-21-34(31)49-35)48-45(47-43)33-20-11-24-37-41(33)40-28(16-9-23-36(40)50-37)30-18-8-17-29-27-14-5-7-25-38(27)51-42(29)30/h1-25,44H,(H,46,47,48)
InChIKeyMQLKYEJITJJDSS-UHFFFAOYSA-N
MW673.80 g/mol
LogP12.02
Rot. Bonds4

About 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine

2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 170145482) has the molecular formula C45H27N3O2S and a molecular weight of 673.80 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
PubChem CID170145482
Molecular FormulaC45H27N3O2S
Molecular Weight673.80 g/mol
Exact Mass673.18
IUPAC Name2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4oc5cccc(-c6cccc7c6sc6ccccc67)c5c34)=NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H27N3O2S/c1-2-12-26(13-3-1)43-46-44(32-19-10-22-35-39(32)31-15-4-6-21-34(31)49-35)48-45(47-43)33-20-11-24-37-41(33)40-28(16-9-23-36(40)50-37)30-18-8-17-29-27-14-5-7-25-38(27)51-42(29)30/h1-25,44H,(H,46,47,48)
InChIKeyMQLKYEJITJJDSS-UHFFFAOYSA-N
XLogP12.02
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6,8-di(dibenzothiophen-4-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 142342927
4-(6-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 163577931
2-dibenzofuran-1-yl-4-(6-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 148787787
2-dibenzofuran-1-yl-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250101
2-dibenzothiophen-1-yl-4-(7-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250309
2-dibenzothiophen-4-yl-6-phenyl-4-(9-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170187158
(2R)-2,6-diphenyl-4-[3-[8-(8-phenyldibenzothiophen-4-yl)dibenzofuran-1-yl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 166744213
2-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 170249633
9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzofuran-3-yl]carbazole
CID 163906905
4-[6-(2-dibenzofuran-4-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 170192304
2-dibenzofuran-3-yl-6-phenyl-4-[1-(6-phenyldibenzothiophen-4-yl)phenanthren-4-yl]-1,2-dihydro-1,3,5-triazine
CID 175618024
4-(7-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 167029732

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine (CID 170145482) is 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc4oc5cccc(-c6cccc7c6sc6ccccc67)c5c34)=NC(c3cccc4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is MQLKYEJITJJDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O2S/c1-2-12-26(13-3-1)43-46-44(32-19-10-22-35-39(32)31-15-4-6-21-34(31)49-35)48-45(47-43)33-20-11-24-37-41(33)40-28(16-9-23-36(40)50-37)30-18-8-17-29-27-14-5-7-25-38(27)51-42(29)30/h1-25,44H,(H,46,47,48).
What are the key properties of 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine?
2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 673.80 g/mol, XLogP of 12.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 170145482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).