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

C39H23N3OS — CID 168770642

IUPAC2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)ccc23)c([2H])c1[2H]
InChIInChI=1S/C39H23N3OS/c1-3-10-24(11-4-1)26-18-20-28-29-21-19-27(23-34(29)43-33(28)22-26)38-40-37(25-12-5-2-6-13-25)41-39(42-38)32-16-9-15-31-30-14-7-8-17-35(30)44-36(31)32/h1-23H/i1D,3D,4D,10D,11D
InChIKeySXMQDDLCPBTONI-PTWMICIRSA-N
MW586.73 g/mol
LogP10.81
Rot. Bonds4

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

2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 168770642) has the molecular formula C39H23N3OS and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
PubChem CID168770642
Molecular FormulaC39H23N3OS
Molecular Weight586.73 g/mol
Exact Mass586.19
IUPAC Name2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)ccc23)c([2H])c1[2H]
InChIInChI=1S/C39H23N3OS/c1-3-10-24(11-4-1)26-18-20-28-29-21-19-27(23-34(29)43-33(28)22-26)38-40-37(25-12-5-2-6-13-25)41-39(42-38)32-16-9-15-31-30-14-7-8-17-35(30)44-36(31)32/h1-23H/i1D,3D,4D,10D,11D
InChIKeySXMQDDLCPBTONI-PTWMICIRSA-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-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-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769902
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170151778
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
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-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163842372
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
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)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769925

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine (CID 168770642) is 2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)ccc23)c([2H])c1[2H].
What is the InChIKey of 2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is SXMQDDLCPBTONI-PTWMICIRSA-N. The full InChI is InChI=1S/C39H23N3OS/c1-3-10-24(11-4-1)26-18-20-28-29-21-19-27(23-34(29)43-33(28)22-26)38-40-37(25-12-5-2-6-13-25)41-39(42-38)32-16-9-15-31-30-14-7-8-17-35(30)44-36(31)32/h1-23H/i1D,3D,4D,10D,11D.
What are the key properties of 2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-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-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168770642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).