2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C51H31N3OS2 — CID 170011885

IUPAC2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4cccc5sc6ccccc6c45)ccc3C2C(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)=C1
InChIInChI=1S/C51H31N3OS2/c1-2-10-30(11-3-1)31-20-22-32(23-21-31)49-52-50(34-25-27-45-40(28-34)36-12-4-6-17-43(36)56-45)54-51(53-49)39-15-8-16-41-47(39)37-26-24-33(29-42(37)55-41)35-14-9-19-46-48(35)38-13-5-7-18-44(38)57-46/h1-29,41,47H
InChIKeyWVOXLAFDGMDWJR-UHFFFAOYSA-N
MW765.96 g/mol
LogP13.77
Rot. Bonds5

About 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 170011885) has the molecular formula C51H31N3OS2 and a molecular weight of 765.96 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID170011885
Molecular FormulaC51H31N3OS2
Molecular Weight765.96 g/mol
Exact Mass765.19
IUPAC Name2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4cccc5sc6ccccc6c45)ccc3C2C(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)=C1
InChIInChI=1S/C51H31N3OS2/c1-2-10-30(11-3-1)31-20-22-32(23-21-31)49-52-50(34-25-27-45-40(28-34)36-12-4-6-17-43(36)56-45)54-51(53-49)39-15-8-16-41-47(39)37-26-24-33(29-42(37)55-41)35-14-9-19-46-48(35)38-13-5-7-18-44(38)57-46/h1-29,41,47H
InChIKeyWVOXLAFDGMDWJR-UHFFFAOYSA-N
XLogP13.77
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 ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 167007927
2-phenyl-4-(4-phenylphenyl)-6-[7-(4-phenylphenyl)-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine
CID 167184052
2-[4-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171402433
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2-dibenzofuran-4-yl-4-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-naphthalen-1-yl-1,3,5-triazine
CID 167007477
2-dibenzothiophen-3-yl-4-(2-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170423969
2-[4-(7-naphthalen-2-yl-4a,9b-dihydrodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170424177
2-[4-[4-(4-dibenzothiophen-1-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-1-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-[4-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167580136
2-(3-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 166743455

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 170011885) is 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is C1=CC2Oc3cc(-c4cccc5sc6ccccc6c45)ccc3C2C(c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4sc5ccccc5c4c3)n2)=C1.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is WVOXLAFDGMDWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS2/c1-2-10-30(11-3-1)31-20-22-32(23-21-31)49-52-50(34-25-27-45-40(28-34)36-12-4-6-17-43(36)56-45)54-51(53-49)39-15-8-16-41-47(39)37-26-24-33(29-42(37)55-41)35-14-9-19-46-48(35)38-13-5-7-18-44(38)57-46/h1-29,41,47H.
What are the key properties of 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 765.96 g/mol, XLogP of 13.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170011885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).