2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine

C45H27N3OS — CID 168769771

IUPAC2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6cccc(-c7cccc8c7sc7ccccc78)c6c5c4)n3)c2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)30-16-9-17-31(26-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)32-24-25-38-37(27-32)41-34(19-11-22-39(41)49-38)36-21-10-20-35-33-18-7-8-23-40(33)50-42(35)36/h1-27H/i1D,3D,4D,12D,13D
InChIKeyONIAQBGRYHVCNH-ZILYGSRPSA-N
MW662.83 g/mol
LogP12.47
Rot. Bonds5

About 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine

2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 168769771) has the molecular formula C45H27N3OS and a molecular weight of 662.83 g/mol. Its IUPAC name is 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID168769771
Molecular FormulaC45H27N3OS
Molecular Weight662.83 g/mol
Exact Mass662.22
IUPAC Name2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6cccc(-c7cccc8c7sc7ccccc78)c6c5c4)n3)c2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)30-16-9-17-31(26-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)32-24-25-38-37(27-32)41-34(19-11-22-39(41)49-38)36-21-10-20-35-33-18-7-8-23-40(33)50-42(35)36/h1-27H/i1D,3D,4D,12D,13D
InChIKeyONIAQBGRYHVCNH-ZILYGSRPSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769902
2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 168770311
2-[9-(6-dibenzothiophen-4-yldibenzofuran-4-yl)dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 159898357
2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769827
2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770642
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[2-(8-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 140946239
2-dibenzothiophen-4-yl-4-[7-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770134
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-[3-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176773453
2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681
2-[2-(3-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139549065
2-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 118507834

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 168769771) is 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6cccc(-c7cccc8c7sc7ccccc78)c6c5c4)n3)c2)c([2H])c1[2H].
What is the InChIKey of 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is ONIAQBGRYHVCNH-ZILYGSRPSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)30-16-9-17-31(26-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)32-24-25-38-37(27-32)41-34(19-11-22-39(41)49-38)36-21-10-20-35-33-18-7-8-23-40(33)50-42(35)36/h1-27H/i1D,3D,4D,12D,13D.
What are the key properties of 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine?
2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 662.83 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168769771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).