2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C52H36N4S — CID 145421825

About 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 145421825) has the molecular formula C52H36N4S and a molecular weight of 748.96 g/mol. Its IUPAC name is 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 145421825
• Molecular Formula: C52H36N4S
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.27
• IUPAC Name: 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3cccc(C4Cc5ccccc5S4)c3)cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1
• InChI: InChI=1S/C52H36N4S/c1-4-15-35(16-5-1)46-32-45(40-24-13-26-42(30-40)49-34-43-21-10-11-28-48(43)57-49)33-47(53-46)41-25-12-22-38(29-41)39-23-14-27-44(31-39)52-55-50(36-17-6-2-7-18-36)54-51(56-52)37-19-8-3-9-20-37/h1-33,49H,34H2
• InChIKey: JLLQSAZDVXGFDH-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 145421825) is 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3cccc(C4Cc5ccccc5S4)c3)cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1.

What is the InChIKey of 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is JLLQSAZDVXGFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4S/c1-4-15-35(16-5-1)46-32-45(40-24-13-26-42(30-40)49-34-43-21-10-11-28-48(43)57-49)33-47(53-46)41-25-12-22-38(29-41)39-23-14-27-44(31-39)52-55-50(36-17-6-2-7-18-36)54-51(56-52)37-19-8-3-9-20-37/h1-33,49H,34H2.

What are the key properties of 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 748.96 g/mol, XLogP of 13.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-[3-(2,3-dihydro-1-benzothiophen-2-yl)phenyl]-6-phenyl-2-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 145421825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).