2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine

C39H23N3S — CID 168795993

IUPAC2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4c3ccc3c5ccccc5ccc43)n2)cc1
InChIInChI=1S/C39H23N3S/c1-2-10-25(11-3-1)37-40-38(26-18-22-36-34(23-26)32-13-6-7-16-35(32)43-36)42-39(41-37)33-15-8-14-28-30-19-17-24-9-4-5-12-27(24)29(30)20-21-31(28)33/h1-23H
InChIKeyFIHJVYJDLRGNFE-UHFFFAOYSA-N
MW565.70 g/mol
LogP10.70
Rot. Bonds3

About 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine

2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 168795993) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
PubChem CID168795993
Molecular FormulaC39H23N3S
Molecular Weight565.70 g/mol
Exact Mass565.16
IUPAC Name2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4c3ccc3c5ccccc5ccc43)n2)cc1
InChIInChI=1S/C39H23N3S/c1-2-10-25(11-3-1)37-40-38(26-18-22-36-34(23-26)32-13-6-7-16-35(32)43-36)42-39(41-37)33-15-8-14-28-30-19-17-24-9-4-5-12-27(24)29(30)20-21-31(28)33/h1-23H
InChIKeyFIHJVYJDLRGNFE-UHFFFAOYSA-N
XLogP10.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 510.70
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-chloro-4-dibenzothiophen-2-yl-6-phenanthren-1-yl-1,3,5-triazine
CID 170691075
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 134199393
2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 169278832
2-(9-dibenzothiophen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 167007911
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
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-chrysen-3-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;2-chrysen-3-yl-4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 165017043
2-dibenzothiophen-2-yl-4-phenanthren-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169278929
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134199250
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine (CID 168795993) is 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4c3ccc3c5ccccc5ccc43)n2)cc1.
What is the InChIKey of 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is FIHJVYJDLRGNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c1-2-10-25(11-3-1)37-40-38(26-18-22-36-34(23-26)32-13-6-7-16-35(32)43-36)42-39(41-37)33-15-8-14-28-30-19-17-24-9-4-5-12-27(24)29(30)20-21-31(28)33/h1-23H.
What are the key properties of 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 565.70 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168795993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).