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

C40H24N4OS — CID 153077679

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

2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole (PubChem CID 153077679) has the molecular formula C40H24N4OS and a molecular weight of 608.73 g/mol. Its IUPAC name is 2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
• PubChem CID: 153077679
• Molecular Formula: C40H24N4OS
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.17
• IUPAC Name: 2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cccc(-c7nc8ccccc8s7)c6c45)n3)c2)cc1
• InChI: InChI=1S/C40H24N4OS/c1-3-12-25(13-4-1)27-16-9-17-28(24-27)38-42-37(26-14-5-2-6-15-26)43-39(44-38)29-18-10-21-32-35(29)36-30(19-11-22-33(36)45-32)40-41-31-20-7-8-23-34(31)46-40/h1-24H
• InChIKey: VMQBTYWPZRGFTD-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole (CID 153077679) is 2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cccc(-c7nc8ccccc8s7)c6c45)n3)c2)cc1.

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

The InChIKey is VMQBTYWPZRGFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4OS/c1-3-12-25(13-4-1)27-16-9-17-28(24-27)38-42-37(26-14-5-2-6-15-26)43-39(44-38)29-18-10-21-32-35(29)36-30(19-11-22-33(36)45-32)40-41-31-20-7-8-23-34(31)46-40/h1-24H.

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

2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole has a molecular weight of 608.73 g/mol, XLogP of 10.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 153077679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).