4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine

C42H28N6OS — CID 141055041

About 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine

4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine (PubChem CID 141055041) has the molecular formula C42H28N6OS and a molecular weight of 664.79 g/mol. Its IUPAC name is 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine.

Molecular Properties

• Compound Name: 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine
• PubChem CID: 141055041
• Molecular Formula: C42H28N6OS
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.20
• IUPAC Name: 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine
• SMILES: c1ccc(C2(c3cccs3)C(c3cccc4ccccc34)=C(c3ccccn3)C(c3ncccn3)=C(c3ccnnn3)C2c2ccco2)cc1
• InChI: InChI=1S/C42H28N6OS/c1-2-14-29(15-3-1)42(35-20-10-27-50-35)39(31-17-8-13-28-12-4-5-16-30(28)31)36(32-18-6-7-22-43-32)38(41-44-23-11-24-45-41)37(33-21-25-46-48-47-33)40(42)34-19-9-26-49-34/h1-27,40H
• InChIKey: PYRYBGVKBATUID-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 90.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine?

The IUPAC name of 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine (CID 141055041) is 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine.

What is the SMILES notation for 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine?

The canonical SMILES for 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine is c1ccc(C2(c3cccs3)C(c3cccc4ccccc34)=C(c3ccccn3)C(c3ncccn3)=C(c3ccnnn3)C2c2ccco2)cc1.

What is the InChIKey of 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine?

The InChIKey is PYRYBGVKBATUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6OS/c1-2-14-29(15-3-1)42(35-20-10-27-50-35)39(31-17-8-13-28-12-4-5-16-30(28)31)36(32-18-6-7-22-43-32)38(41-44-23-11-24-45-41)37(33-21-25-46-48-47-33)40(42)34-19-9-26-49-34/h1-27,40H.

What are the key properties of 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine?

4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine has a molecular weight of 664.79 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-pyridin-2-yl-2-pyrimidin-2-yl-5-thiophen-2-ylcyclohexa-1,3-dien-1-yl]triazine is sourced from PubChem (CID 141055041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).