2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C39H23N3OS — CID 168769925

IUPAC2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C39H23N3OS/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-19-21-33-32(22-27)29-20-18-26(23-34(29)43-33)28-15-9-16-31-30-14-7-8-17-35(30)44-36(28)31/h1-23H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyRAPJGEALCFCIHF-KJIKOLQBSA-N
MW591.76 g/mol
LogP10.81
Rot. Bonds4

About 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 168769925) has the molecular formula C39H23N3OS and a molecular weight of 591.76 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
PubChem CID168769925
Molecular FormulaC39H23N3OS
Molecular Weight591.76 g/mol
Exact Mass591.22
IUPAC Name2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C39H23N3OS/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-19-21-33-32(22-27)29-20-18-26(23-34(29)43-33)28-15-9-16-31-30-14-7-8-17-35(30)44-36(28)31/h1-23H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyRAPJGEALCFCIHF-KJIKOLQBSA-N
XLogP10.81
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769762
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-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681
2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770642
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-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769902
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712
CID 174073499
CID 174073499
2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 159358952
2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153494890
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 158219453

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The IUPAC name of 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 168769925) is 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The canonical SMILES for 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
The InChIKey is RAPJGEALCFCIHF-KJIKOLQBSA-N. The full InChI is InChI=1S/C39H23N3OS/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-19-21-33-32(22-27)29-20-18-26(23-34(29)43-33)28-15-9-16-31-30-14-7-8-17-35(30)44-36(28)31/h1-23H/i1D,2D,3D,4D,5D,6D,10D,11D,12D,13D.
What are the key properties of 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?
2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 591.76 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 168769925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).