2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole

C46H28N4S2 — CID 148966592

About 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole

2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole (PubChem CID 148966592) has the molecular formula C46H28N4S2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
• PubChem CID: 148966592
• Molecular Formula: C46H28N4S2
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.18
• IUPAC Name: 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)n3)cc2)cc1
• InChI: InChI=1S/C46H28N4S2/c1-3-12-29(13-4-1)31-24-26-32(27-25-31)43-48-44(34-17-9-16-33(28-34)30-14-5-2-6-15-30)50-45(49-43)35-18-10-22-39-41(35)42-36(19-11-23-40(42)51-39)46-47-37-20-7-8-21-38(37)52-46/h1-28H
• InChIKey: PSYPFLYWIJDWSG-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole?

The IUPAC name of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole (CID 148966592) is 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)n3)cc2)cc1.

What is the InChIKey of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole?

The InChIKey is PSYPFLYWIJDWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S2/c1-3-12-29(13-4-1)31-24-26-32(27-25-31)43-48-44(34-17-9-16-33(28-34)30-14-5-2-6-15-30)50-45(49-43)35-18-10-22-39-41(35)42-36(19-11-23-40(42)51-39)46-47-37-20-7-8-21-38(37)52-46/h1-28H.

What are the key properties of 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole?

2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole has a molecular weight of 700.89 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 148966592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).