2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

C57H33N3O2S — CID 176773463

IUPAC2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5-c5cccc6c5sc5ccccc56)c34)n2)cc1
InChIInChI=1S/C57H33N3O2S/c1-3-14-34(15-4-1)38-21-12-25-47-52(38)45-30-28-36(32-49(45)61-47)56-58-55(35-16-5-2-6-17-35)59-57(60-56)37-29-31-46-50(33-37)62-48-26-13-22-42(53(46)48)39-18-7-8-19-40(39)43-23-11-24-44-41-20-9-10-27-51(41)63-54(43)44/h1-33H
InChIKeyYTINLFXNBKNXKX-UHFFFAOYSA-N
MW823.98 g/mol
LogP16.04
Rot. Bonds6

About 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 176773463) has the molecular formula C57H33N3O2S and a molecular weight of 823.98 g/mol. Its IUPAC name is 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
PubChem CID176773463
Molecular FormulaC57H33N3O2S
Molecular Weight823.98 g/mol
Exact Mass823.23
IUPAC Name2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5-c5cccc6c5sc5ccccc56)c34)n2)cc1
InChIInChI=1S/C57H33N3O2S/c1-3-14-34(15-4-1)38-21-12-25-47-52(38)45-30-28-36(32-49(45)61-47)56-58-55(35-16-5-2-6-17-35)59-57(60-56)37-29-31-46-50(33-37)62-48-26-13-22-42(53(46)48)39-18-7-8-19-40(39)43-23-11-24-44-41-20-9-10-27-51(41)63-54(43)44/h1-33H
InChIKeyYTINLFXNBKNXKX-UHFFFAOYSA-N
XLogP16.04
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.98
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176773453
2-dibenzofuran-3-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952304
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769902
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158691647
2,4-diphenyl-6-[9-[2-(4-phenylphenyl)dibenzothiophen-4-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170201721
2-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
2-(6-dibenzofuran-1-yldibenzothiophen-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155377443
2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170191917
2-[3-[7-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170193079
2-dibenzofuran-3-yl-4-[6-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192733
2,4-diphenyl-6-[9-[4-(3-phenylphenyl)dibenzothiophen-2-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170201719
2-(3-dibenzothiophen-4-ylphenyl)-4-(9-methyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 139404320

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The IUPAC name of 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 176773463) is 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5-c5cccc6c5sc5ccccc56)c34)n2)cc1.
What is the InChIKey of 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The InChIKey is YTINLFXNBKNXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3O2S/c1-3-14-34(15-4-1)38-21-12-25-47-52(38)45-30-28-36(32-49(45)61-47)56-58-55(35-16-5-2-6-17-35)59-57(60-56)37-29-31-46-50(33-37)62-48-26-13-22-42(53(46)48)39-18-7-8-19-40(39)43-23-11-24-44-41-20-9-10-27-51(41)63-54(43)44/h1-33H.
What are the key properties of 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 823.98 g/mol, XLogP of 16.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 176773463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).