2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine

C43H25N3S — CID 139304980

IUPAC2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine
SMILESc1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4sc5ccccc5c34)n1)c1ccccc12
InChIInChI=1S/C43H25N3S/c1-3-14-28-26(12-1)24-36(32-18-7-5-16-30(28)32)42-44-41(35-21-11-23-39-40(35)34-20-9-10-22-38(34)47-39)45-43(46-42)37-25-27-13-2-4-15-29(27)31-17-6-8-19-33(31)37/h1-25H
InChIKeyZJJDFMFJZREZCF-UHFFFAOYSA-N
MW615.76 g/mol
LogP11.85
Rot. Bonds3

About 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine

2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine (PubChem CID 139304980) has the molecular formula C43H25N3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine
PubChem CID139304980
Molecular FormulaC43H25N3S
Molecular Weight615.76 g/mol
Exact Mass615.18
IUPAC Name2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine
SMILESc1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4sc5ccccc5c34)n1)c1ccccc12
InChIInChI=1S/C43H25N3S/c1-3-14-28-26(12-1)24-36(32-18-7-5-16-30(28)32)42-44-41(35-21-11-23-39-40(35)34-20-9-10-22-38(34)47-39)45-43(46-42)37-25-27-13-2-4-15-29(27)31-17-6-8-19-33(31)37/h1-25H
InChIKeyZJJDFMFJZREZCF-UHFFFAOYSA-N
XLogP11.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 511.85
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-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
3-(4-dibenzothiophen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 174108689
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 163612201
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 169278827
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166933840
2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946720
1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene
CID 59195819
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine (CID 139304980) is 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine is c1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4sc5ccccc5c34)n1)c1ccccc12.
What is the InChIKey of 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine?
The InChIKey is ZJJDFMFJZREZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S/c1-3-14-28-26(12-1)24-36(32-18-7-5-16-30(28)32)42-44-41(35-21-11-23-39-40(35)34-20-9-10-22-38(34)47-39)45-43(46-42)37-25-27-13-2-4-15-29(27)31-17-6-8-19-33(31)37/h1-25H.
What are the key properties of 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine?
2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine has a molecular weight of 615.76 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine is sourced from PubChem (CID 139304980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).