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

C51H30N4OS — CID 155158544

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

12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 155158544) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 155158544
• Molecular Formula: C51H30N4OS
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.21
• IUPAC Name: 12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)c5c4oc4ccccc45)n3)c2)cc1
• InChI: InChI=1S/C51H30N4OS/c1-3-14-31(15-4-1)33-18-13-19-34(30-33)50-52-49(32-16-5-2-6-17-32)53-51(54-50)39-26-28-41(45-37-21-8-11-24-42(37)56-48(39)45)55-40-23-10-7-20-35(40)36-27-29-44-46(47(36)55)38-22-9-12-25-43(38)57-44/h1-30H
• InChIKey: XOXOCDXMLBCTFZ-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-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole (CID 155158544) is 12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole.

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

The canonical SMILES for 12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)c5c4oc4ccccc45)n3)c2)cc1.

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

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

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

12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-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-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 155158544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).