2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine

C55H33N3OS2 — CID 167007493

IUPAC2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
SMILESC1=CC2Sc3cc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7ccc(-c8cccc9ccccc89)cc7)nc(-c7cccc8sc9ccccc9c78)n6)c45)ccc3C2C=C1
InChIInChI=1S/C55H33N3OS2/c1-2-12-37-32(10-1)11-7-15-38(37)33-22-24-34(25-23-33)53-56-54(58-55(57-53)44-17-9-21-49-52(44)42-14-4-6-20-48(42)60-49)43-16-8-18-45-51(43)41-29-27-35(30-46(41)59-45)36-26-28-40-39-13-3-5-19-47(39)61-50(40)31-36/h1-31,39,47H
InChIKeyOEYNARKJCRNMAW-UHFFFAOYSA-N
MW816.02 g/mol
LogP15.31
Rot. Bonds5

About 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine

2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine (PubChem CID 167007493) has the molecular formula C55H33N3OS2 and a molecular weight of 816.02 g/mol. Its IUPAC name is 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
PubChem CID167007493
Molecular FormulaC55H33N3OS2
Molecular Weight816.02 g/mol
Exact Mass815.21
IUPAC Name2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
SMILESC1=CC2Sc3cc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7ccc(-c8cccc9ccccc89)cc7)nc(-c7cccc8sc9ccccc9c78)n6)c45)ccc3C2C=C1
InChIInChI=1S/C55H33N3OS2/c1-2-12-37-32(10-1)11-7-15-38(37)33-22-24-34(25-23-33)53-56-54(58-55(57-53)44-17-9-21-49-52(44)42-14-4-6-20-48(42)60-49)43-16-8-18-45-51(43)41-29-27-35(30-46(41)59-45)36-26-28-40-39-13-3-5-19-47(39)61-50(40)31-36/h1-31,39,47H
InChIKeyOEYNARKJCRNMAW-UHFFFAOYSA-N
XLogP15.31
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743486
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 162780117
2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
CID 166848565
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-dibenzofuran-1-yl-4-phenyl-6-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328942
2-(7-naphtho[3,2-b][1]benzothiol-11-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741070
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-(4-naphtho[3,2-b][1]benzofuran-8-ylphenyl)-1,3,5-triazine
CID 174198570
N-phenyl-N-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]dibenzothiophen-1-amine
CID 176818428
2-dibenzothiophen-2-yl-4-[2-(7-naphthalen-1-yldibenzofuran-1-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 166743509

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine (CID 167007493) is 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine is C1=CC2Sc3cc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7ccc(-c8cccc9ccccc89)cc7)nc(-c7cccc8sc9ccccc9c78)n6)c45)ccc3C2C=C1.
What is the InChIKey of 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The InChIKey is OEYNARKJCRNMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS2/c1-2-12-37-32(10-1)11-7-15-38(37)33-22-24-34(25-23-33)53-56-54(58-55(57-53)44-17-9-21-49-52(44)42-14-4-6-20-48(42)60-49)43-16-8-18-45-51(43)41-29-27-35(30-46(41)59-45)36-26-28-40-39-13-3-5-19-47(39)61-50(40)31-36/h1-31,39,47H.
What are the key properties of 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine has a molecular weight of 816.02 g/mol, XLogP of 15.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5a,9a-dihydrodibenzothiophen-3-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167007493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).