2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C45H27N3S2 — CID 122679618

IUPAC2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4ccc(-c6ccc7sc8ccccc8c7c6)cc45)c3)n2)cc1
InChIInChI=1S/C45H27N3S2/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-16-9-15-32(25-33)34-18-10-19-36-38-27-31(22-24-41(38)50-42(34)36)30-21-23-40-37(26-30)35-17-7-8-20-39(35)49-40/h1-27H
InChIKeySRDHKVWYWRDELE-UHFFFAOYSA-N
MW673.87 g/mol
LogP12.94
Rot. Bonds5

About 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 122679618) has the molecular formula C45H27N3S2 and a molecular weight of 673.87 g/mol. Its IUPAC name is 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID122679618
Molecular FormulaC45H27N3S2
Molecular Weight673.87 g/mol
Exact Mass673.16
IUPAC Name2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4ccc(-c6ccc7sc8ccccc8c7c6)cc45)c3)n2)cc1
InChIInChI=1S/C45H27N3S2/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-16-9-15-32(25-33)34-18-10-19-36-38-27-31(22-24-41(38)50-42(34)36)30-21-23-40-37(26-30)35-17-7-8-20-39(35)49-40/h1-27H
InChIKeySRDHKVWYWRDELE-UHFFFAOYSA-N
XLogP12.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
2-(3-dibenzothiophen-2-yl-5-dibenzothiophen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402536
2-dibenzothiophen-3-yl-4-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850235
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 155329887
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-2-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-3-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 161029861

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 122679618) is 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4ccc(-c6ccc7sc8ccccc8c7c6)cc45)c3)n2)cc1.
What is the InChIKey of 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SRDHKVWYWRDELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S2/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-16-9-15-32(25-33)34-18-10-19-36-38-27-31(22-24-41(38)50-42(34)36)30-21-23-40-37(26-30)35-17-7-8-20-39(35)49-40/h1-27H.
What are the key properties of 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 673.87 g/mol, XLogP of 12.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 122679618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).