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

C51H30N4OS — CID 154946498

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

12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 154946498) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 154946498
• Molecular Formula: C51H30N4OS
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.21
• IUPAC Name: 12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc5oc6ccccc6c45)cc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)cc1
• InChI: InChI=1S/C51H30N4OS/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)34-28-33(36-21-13-24-44-46(36)41-20-8-11-23-43(41)56-44)29-35(30-34)55-42-22-10-7-18-37(42)39-26-27-40-38-19-9-12-25-45(38)57-48(40)47(39)55/h1-30H
• InChIKey: XFRJIIBJSXBUAT-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-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 154946498) is 12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

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

The canonical SMILES for 12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc5oc6ccccc6c45)cc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)n2)cc1.

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

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

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

12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[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-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 154946498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).