2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

C40H25N3OS — CID 168770311

IUPAC2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5nc(Cc6cccc7c6sc6ccccc67)nc(-c6ccccc6)n5)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C40H25N3OS/c1-3-11-25(12-4-1)27-21-22-33-32(23-27)37-31(18-10-19-34(37)44-33)40-42-36(41-39(43-40)26-13-5-2-6-14-26)24-28-15-9-17-30-29-16-7-8-20-35(29)45-38(28)30/h1-23H,24H2/i1D,3D,4D,11D,12D
InChIKeyCCHSVBBXIHVHIH-KTRFVSTQSA-N
MW600.76 g/mol
LogP10.73
Rot. Bonds5

About 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 168770311) has the molecular formula C40H25N3OS and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID168770311
Molecular FormulaC40H25N3OS
Molecular Weight600.76 g/mol
Exact Mass600.20
IUPAC Name2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5nc(Cc6cccc7c6sc6ccccc67)nc(-c6ccccc6)n5)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C40H25N3OS/c1-3-11-25(12-4-1)27-21-22-33-32(23-27)37-31(18-10-19-34(37)44-33)40-42-36(41-39(43-40)26-13-5-2-6-14-26)24-28-15-9-17-30-29-16-7-8-20-35(29)45-38(28)30/h1-23H,24H2/i1D,3D,4D,11D,12D
InChIKeyCCHSVBBXIHVHIH-KTRFVSTQSA-N
XLogP10.73
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769771
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-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769827
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769902
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
2-dibenzofuran-4-yl-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 168770269
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-[2-(3-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139549065
2-(4-dibenzothiophen-4-ylphenyl)-4-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 139549050
2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 140946634

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (CID 168770311) is 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5nc(Cc6cccc7c6sc6ccccc67)nc(-c6ccccc6)n5)c4c3c2)c([2H])c1[2H].
What is the InChIKey of 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is CCHSVBBXIHVHIH-KTRFVSTQSA-N. The full InChI is InChI=1S/C40H25N3OS/c1-3-11-25(12-4-1)27-21-22-33-32(23-27)37-31(18-10-19-34(37)44-33)40-42-36(41-39(43-40)26-13-5-2-6-14-26)24-28-15-9-17-30-29-16-7-8-20-35(29)45-38(28)30/h1-23H,24H2/i1D,3D,4D,11D,12D.
What are the key properties of 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 600.76 g/mol, XLogP of 10.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzothiophen-4-ylmethyl)-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168770311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).