2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine

C51H31N3OS2 — CID 170423969

IUPAC2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3ccccc3C2C(c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)=C1c1cccc2sc3ccccc3c12
InChIInChI=1S/C51H31N3OS2/c1-2-12-30(13-3-1)31-14-10-15-32(28-31)49-52-50(33-24-25-35-34-16-5-8-21-42(34)57-45(35)29-33)54-51(53-49)48-37(26-27-41-47(48)38-17-4-7-20-40(38)55-41)36-19-11-23-44-46(36)39-18-6-9-22-43(39)56-44/h1-29,41,47H
InChIKeyPIEHTOVAEVGDHJ-UHFFFAOYSA-N
MW765.96 g/mol
LogP13.63
Rot. Bonds5

About 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine

2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 170423969) has the molecular formula C51H31N3OS2 and a molecular weight of 765.96 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID170423969
Molecular FormulaC51H31N3OS2
Molecular Weight765.96 g/mol
Exact Mass765.19
IUPAC Name2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3ccccc3C2C(c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)=C1c1cccc2sc3ccccc3c12
InChIInChI=1S/C51H31N3OS2/c1-2-12-30(13-3-1)31-14-10-15-32(28-31)49-52-50(33-24-25-35-34-16-5-8-21-42(34)57-45(35)29-33)54-51(53-49)48-37(26-27-41-47(48)38-17-4-7-20-40(38)55-41)36-19-11-23-44-46(36)39-18-6-9-22-43(39)56-44/h1-29,41,47H
InChIKeyPIEHTOVAEVGDHJ-UHFFFAOYSA-N
XLogP13.63
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzothiophen-1-yl-4-(2-naphthalen-2-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 167007481
2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine
CID 167007984
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2-dibenzothiophen-1-yl-4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139305041
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170011885
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-dibenzothiophen-1-yl-4-phenyl-6-(8-phenyl-4a,9b-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170011216
2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142615286

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 170423969) is 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine is C1=CC2Oc3ccccc3C2C(c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)=C1c1cccc2sc3ccccc3c12.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is PIEHTOVAEVGDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS2/c1-2-12-30(13-3-1)31-14-10-15-32(28-31)49-52-50(33-24-25-35-34-16-5-8-21-42(34)57-45(35)29-33)54-51(53-49)48-37(26-27-41-47(48)38-17-4-7-20-40(38)55-41)36-19-11-23-44-46(36)39-18-6-9-22-43(39)56-44/h1-29,41,47H.
What are the key properties of 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 765.96 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170423969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).