12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole

C51H30N4OS — CID 166495980

About 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole

12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 166495980) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 166495980
• Molecular Formula: C51H30N4OS
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.21
• IUPAC Name: 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc(-c5ccccc5)c34)n2)cc1
• InChI: InChI=1S/C51H30N4OS/c1-4-14-31(15-5-1)41-29-35(55-42-22-12-10-20-36(42)38-26-27-39-37-21-11-13-23-45(37)57-48(39)47(38)55)30-44-46(41)40-25-24-34(28-43(40)56-44)51-53-49(32-16-6-2-7-17-32)52-50(54-51)33-18-8-3-9-19-33/h1-30H
• InChIKey: TYVDRQJELZQNHI-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole (CID 166495980) is 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc(-c5ccccc5)c34)n2)cc1.

What is the InChIKey of 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is TYVDRQJELZQNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-4-14-31(15-5-1)41-29-35(55-42-22-12-10-20-36(42)38-26-27-39-37-21-11-13-23-45(37)57-48(39)47(38)55)30-44-46(41)40-25-24-34(28-43(40)56-44)51-53-49(32-16-6-2-7-17-32)52-50(54-51)33-18-8-3-9-19-33/h1-30H.

What are the key properties of 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole?

12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 746.90 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 166495980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).