2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine

C47H29N3S — CID 172509591

IUPAC2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc4c(-c5ccccc5)cccc34)nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-30(14-4-1)33-20-11-22-38-36(33)21-12-23-41(38)46-48-45(31-15-5-2-6-16-31)49-47(50-46)42-28-27-34(35-17-7-8-18-37(35)42)32-25-26-40-39-19-9-10-24-43(39)51-44(40)29-32/h1-29H
InChIKeyRKEMXXXLCIZRJY-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine

2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 172509591) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
PubChem CID172509591
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc4c(-c5ccccc5)cccc34)nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-30(14-4-1)33-20-11-22-38-36(33)21-12-23-41(38)46-48-45(31-15-5-2-6-16-31)49-47(50-46)42-28-27-34(35-17-7-8-18-37(35)42)32-25-26-40-39-19-9-10-24-43(39)51-44(40)29-32/h1-29H
InChIKeyRKEMXXXLCIZRJY-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
2-(4-dibenzothiophen-3-ylphenyl)-4-(5-naphthalen-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 172509468
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942425
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 163752158
2-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402474
2-dibenzothiophen-3-yl-4-[4-dibenzothiophen-2-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146648181
2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942654
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-(4-chloronaphthalen-1-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazine
CID 163715789

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 172509591) is 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3cccc4c(-c5ccccc5)cccc34)nc(-c3ccc(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)n2)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine?
The InChIKey is RKEMXXXLCIZRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-13-30(14-4-1)33-20-11-22-38-36(33)21-12-23-41(38)46-48-45(31-15-5-2-6-16-31)49-47(50-46)42-28-27-34(35-17-7-8-18-37(35)42)32-25-26-40-39-19-9-10-24-43(39)51-44(40)29-32/h1-29H.
What are the key properties of 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine?
2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 172509591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).