2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C43H31N3S — CID 129099073

IUPAC2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)ccc4ccccc34)N2)cc1
InChIInChI=1S/C43H31N3S/c1-3-12-31(13-4-1)41-44-42(32-14-5-2-6-15-32)46-43(45-41)40-34-16-8-7-11-29(34)23-25-35(40)30-21-19-28(20-22-30)33-24-26-39-37(27-33)36-17-9-10-18-38(36)47-39/h1-27,41,43,45H,(H,44,46)
InChIKeyYXUWQRNQSGIUGV-UHFFFAOYSA-N
MW621.81 g/mol
LogP10.88
Rot. Bonds5

About 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 129099073) has the molecular formula C43H31N3S and a molecular weight of 621.81 g/mol. Its IUPAC name is 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID129099073
Molecular FormulaC43H31N3S
Molecular Weight621.81 g/mol
Exact Mass621.22
IUPAC Name2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)ccc4ccccc34)N2)cc1
InChIInChI=1S/C43H31N3S/c1-3-12-31(13-4-1)41-44-42(32-14-5-2-6-15-32)46-43(45-41)40-34-16-8-7-11-29(34)23-25-35(40)30-21-19-28(20-22-30)33-24-26-39-37(27-33)36-17-9-10-18-38(36)47-39/h1-27,41,43,45H,(H,44,46)
InChIKeyYXUWQRNQSGIUGV-UHFFFAOYSA-N
XLogP10.88
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 129099073) is 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(C2=NC(c3ccccc3)NC(c3c(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)ccc4ccccc34)N2)cc1.
What is the InChIKey of 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is YXUWQRNQSGIUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3S/c1-3-12-31(13-4-1)41-44-42(32-14-5-2-6-15-32)46-43(45-41)40-34-16-8-7-11-29(34)23-25-35(40)30-21-19-28(20-22-30)33-24-26-39-37(27-33)36-17-9-10-18-38(36)47-39/h1-27,41,43,45H,(H,44,46).
What are the key properties of 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 621.81 g/mol, XLogP of 10.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 129099073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).