12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole

C51H30N4OS — CID 166496051

About 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole

12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 166496051) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 166496051
• Molecular Formula: C51H30N4OS
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.21
• IUPAC Name: 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)ccc(-c6ccccc6)c5c34)n2)cc1
• InChI: InChI=1S/C51H30N4OS/c1-4-15-31(16-5-1)34-29-30-41(55-40-24-12-10-21-35(40)37-27-28-38-36-22-11-13-26-43(36)57-48(38)46(37)55)47-45(34)44-39(23-14-25-42(44)56-47)51-53-49(32-17-6-2-7-18-32)52-50(54-51)33-19-8-3-9-20-33/h1-30H
• InChIKey: KCDMFLCOPVVAFW-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole (CID 166496051) is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)ccc(-c6ccccc6)c5c34)n2)cc1.

What is the InChIKey of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?

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

What are the key properties of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole?

12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 166496051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).