2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine

C51H31N3OS — CID 170514697

IUPAC2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])nc(-c3cccc4c3oc3cccc(-c5cc(-c6ccccc6)cc6sc7ccccc7c56)c34)n2)c([2H])c1[2H]
InChIInChI=1S/C51H31N3OS/c1-4-15-32(16-5-1)35-21-12-22-36(29-35)50-52-49(34-19-8-3-9-20-34)53-51(54-50)41-26-13-25-40-46-38(24-14-27-43(46)55-48(40)41)42-30-37(33-17-6-2-7-18-33)31-45-47(42)39-23-10-11-28-44(39)56-45/h1-31H/i1D,3D,4D,5D,8D,9D,12D,15D,16D,19D,20D,21D,22D,29D
InChIKeyYPFRNCUONBRJEG-VXJPRBFNSA-N
MW747.98 g/mol
LogP14.14
Rot. Bonds6

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (PubChem CID 170514697) has the molecular formula C51H31N3OS and a molecular weight of 747.98 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
PubChem CID170514697
Molecular FormulaC51H31N3OS
Molecular Weight747.98 g/mol
Exact Mass747.31
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])nc(-c3cccc4c3oc3cccc(-c5cc(-c6ccccc6)cc6sc7ccccc7c56)c34)n2)c([2H])c1[2H]
InChIInChI=1S/C51H31N3OS/c1-4-15-32(16-5-1)35-21-12-22-36(29-35)50-52-49(34-19-8-3-9-20-34)53-51(54-50)41-26-13-25-40-46-38(24-14-27-43(46)55-48(40)41)42-30-37(33-17-6-2-7-18-33)31-45-47(42)39-23-10-11-28-44(39)56-45/h1-31H/i1D,3D,4D,5D,8D,9D,12D,15D,16D,19D,20D,21D,22D,29D
InChIKeyYPFRNCUONBRJEG-VXJPRBFNSA-N
XLogP14.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(9-phenyldibenzofuran-4-yl)-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 176831328
2,4-diphenyl-6-[6-[3-(3-phenylphenyl)dibenzothiophen-1-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 170201772
2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(2-phenyldibenzofuran-4-yl)dibenzothiophen-3-yl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170514665
2,4-diphenyl-6-[9-(4-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-1,3,5-triazine
CID 170198434
2-phenyl-4-[9-(2-phenyldibenzothiophen-4-yl)dibenzofuran-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170199717
2,4-diphenyl-6-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170198709
2-phenyl-4-[6-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170206847
2-dibenzofuran-4-yl-4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 153289611
9-[6-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 157149813
2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808413
2-dibenzofuran-3-yl-4-phenyl-6-[9-(1-phenyldibenzothiophen-3-yl)dibenzofuran-4-yl]-1,3,5-triazine
CID 170378841
2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 171050661

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (CID 170514697) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])nc(-c3cccc4c3oc3cccc(-c5cc(-c6ccccc6)cc6sc7ccccc7c56)c34)n2)c([2H])c1[2H].
What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?
The InChIKey is YPFRNCUONBRJEG-VXJPRBFNSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-4-15-32(16-5-1)35-21-12-22-36(29-35)50-52-49(34-19-8-3-9-20-34)53-51(54-50)41-26-13-25-40-46-38(24-14-27-43(46)55-48(40)41)42-30-37(33-17-6-2-7-18-33)31-45-47(42)39-23-10-11-28-44(39)56-45/h1-31H/i1D,3D,4D,5D,8D,9D,12D,15D,16D,19D,20D,21D,22D,29D.
What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?
2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine has a molecular weight of 747.98 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 170514697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).