2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine

C45H27N3S — CID 166952302

IUPAC2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc5c34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)38-20-11-21-40-42(38)37-25-23-31(27-41(37)49-40)30-22-24-36-34-18-8-7-16-32(34)33-17-9-10-19-35(33)39(36)26-30/h1-27H
InChIKeyCEDIYESICJSQGK-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine

2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine (PubChem CID 166952302) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
PubChem CID166952302
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc5c34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)38-20-11-21-40-42(38)37-25-23-31(27-41(37)49-40)30-22-24-36-34-18-8-7-16-32(34)33-17-9-10-19-35(33)39(36)26-30/h1-27H
InChIKeyCEDIYESICJSQGK-UHFFFAOYSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(7-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 154934432
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2,4-diphenyl-6-[7-(4-phenyldibenzothiophen-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170199475
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine (CID 166952302) is 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)ccc5c34)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine?
The InChIKey is CEDIYESICJSQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)38-20-11-21-40-42(38)37-25-23-31(27-41(37)49-40)30-22-24-36-34-18-8-7-16-32(34)33-17-9-10-19-35(33)39(36)26-30/h1-27H.
What are the key properties of 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine?
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 166952302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).