2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

C51H29N3OS — CID 134198571

IUPAC2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4oc5ccc(-c6cc7c8ccccc8ccc7c7ccccc67)cc5c34)n2)cc1
InChIInChI=1S/C51H29N3OS/c1-2-13-31(14-3-1)49-52-50(54-51(53-49)40-21-10-19-38-37-18-8-9-23-46(37)56-48(38)40)39-20-11-22-45-47(39)43-28-32(25-27-44(43)55-45)41-29-42-33-15-5-4-12-30(33)24-26-36(42)34-16-6-7-17-35(34)41/h1-29H
InChIKeyDAZJHIWZUJREFZ-UHFFFAOYSA-N
MW731.88 g/mol
LogP14.27
Rot. Bonds4

About 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 134198571) has the molecular formula C51H29N3OS and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
PubChem CID134198571
Molecular FormulaC51H29N3OS
Molecular Weight731.88 g/mol
Exact Mass731.20
IUPAC Name2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4oc5ccc(-c6cc7c8ccccc8ccc7c7ccccc67)cc5c34)n2)cc1
InChIInChI=1S/C51H29N3OS/c1-2-13-31(14-3-1)49-52-50(54-51(53-49)40-21-10-19-38-37-18-8-9-23-46(37)56-48(38)40)39-20-11-22-45-47(39)43-28-32(25-27-44(43)55-45)41-29-42-33-15-5-4-12-30(33)24-26-36(42)34-16-6-7-17-35(34)41/h1-29H
InChIKeyDAZJHIWZUJREFZ-UHFFFAOYSA-N
XLogP14.27
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-(4-dibenzothiophen-4-ylphenyl)-4-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 139549050
2-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 118507834
2-(8-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166742638
2-[2-(3-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139549065
2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407726
2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 170131910
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-phenyl-4-[8-(2-phenyldibenzothiophen-3-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166744598
2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198711
2-dibenzothiophen-4-yl-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393565
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 134199393

Frequently Asked Questions

What is the IUPAC name of 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine (CID 134198571) is 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4oc5ccc(-c6cc7c8ccccc8ccc7c7ccccc67)cc5c34)n2)cc1.
What is the InChIKey of 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
The InChIKey is DAZJHIWZUJREFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3OS/c1-2-13-31(14-3-1)49-52-50(54-51(53-49)40-21-10-19-38-37-18-8-9-23-46(37)56-48(38)40)39-20-11-22-45-47(39)43-28-32(25-27-44(43)55-45)41-29-42-33-15-5-4-12-30(33)24-26-36(42)34-16-6-7-17-35(34)41/h1-29H.
What are the key properties of 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine?
2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 731.88 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chrysen-6-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134198571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).