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

C39H23N3OS — CID 168769681

IUPAC2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C39H23N3OS/c1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)31-18-10-19-32-35(31)30-22-21-26(23-33(30)43-32)27-16-9-17-29-28-15-7-8-20-34(28)44-36(27)29/h1-23H/i1D,3D,4D,11D,12D
InChIKeyHWAPXULCYIFGOU-KTRFVSTQSA-N
MW586.73 g/mol
LogP10.81
Rot. Bonds4

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

2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine (PubChem CID 168769681) has the molecular formula C39H23N3OS and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
PubChem CID168769681
Molecular FormulaC39H23N3OS
Molecular Weight586.73 g/mol
Exact Mass586.19
IUPAC Name2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C39H23N3OS/c1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)31-18-10-19-32-35(31)30-22-21-26(23-33(30)43-32)27-16-9-17-29-28-15-7-8-20-34(28)44-36(27)29/h1-23H/i1D,3D,4D,11D,12D
InChIKeyHWAPXULCYIFGOU-KTRFVSTQSA-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 ≤ 500586.73
LogP ≤ 510.81
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-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770642
2-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
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-(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-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769925
2-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769762
CID 174104062
CID 174104062
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-(3-dibenzothiophen-4-ylphenyl)-4-(9-methyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 139404320
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
2-dibenzofuran-3-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952304

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine (CID 168769681) is 2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c34)n2)c([2H])c1[2H].
What is the InChIKey of 2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is HWAPXULCYIFGOU-KTRFVSTQSA-N. The full InChI is InChI=1S/C39H23N3OS/c1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)31-18-10-19-32-35(31)30-22-21-26(23-33(30)43-32)27-16-9-17-29-28-15-7-8-20-34(28)44-36(27)29/h1-23H/i1D,3D,4D,11D,12D.
What are the key properties of 2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine?
2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 586.73 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-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168769681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).