2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole

C56H34N4S2 — CID 171455133

About 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole

2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole (PubChem CID 171455133) has the molecular formula C56H34N4S2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
• PubChem CID: 171455133
• Molecular Formula: C56H34N4S2
• Molecular Weight: 827.05 g/mol
• Exact Mass: 826.22
• IUPAC Name: 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
• SMILES: c1ccc(-c2ccc(-c3nc4cc5sc6ccccc6c5c(-c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7-c7ccccc7)n6)cc6ccccc56)c4s3)cc2)cc1
• InChI: InChI=1S/C56H34N4S2/c1-4-16-35(17-5-1)36-28-30-39(31-29-36)56-57-47-34-49-50(45-26-14-15-27-48(45)61-49)51(52(47)62-56)46-33-41(32-40-22-10-11-24-43(40)46)54-58-53(38-20-8-3-9-21-38)59-55(60-54)44-25-13-12-23-42(44)37-18-6-2-7-19-37/h1-34H
• InChIKey: ZGZLGOCJUXLSEA-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.05
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole?

The IUPAC name of 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole (CID 171455133) is 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole.

What is the SMILES notation for 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole?

The canonical SMILES for 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole is c1ccc(-c2ccc(-c3nc4cc5sc6ccccc6c5c(-c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7-c7ccccc7)n6)cc6ccccc56)c4s3)cc2)cc1.

What is the InChIKey of 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole?

The InChIKey is ZGZLGOCJUXLSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S2/c1-4-16-35(17-5-1)36-28-30-39(31-29-36)56-57-47-34-49-50(45-26-14-15-27-48(45)61-49)51(52(47)62-56)46-33-41(32-40-22-10-11-24-43(40)46)54-58-53(38-20-8-3-9-21-38)59-55(60-54)44-25-13-12-23-42(44)37-18-6-2-7-19-37/h1-34H.

What are the key properties of 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole?

2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole has a molecular weight of 827.05 g/mol, XLogP of 15.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 171455133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).