12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole

C51H30N4S2 — CID 164953755

About 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole

12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 164953755) has the molecular formula C51H30N4S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 164953755
• Molecular Formula: C51H30N4S2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.19
• IUPAC Name: 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3-n3c4ccccc4c4ccc5c6cccc(-c7ccccc7)c6sc5c43)n2)cc1
• InChI: InChI=1S/C51H30N4S2/c1-3-14-31(15-4-1)34-21-13-22-39-40-29-28-38-35-18-7-10-23-42(35)55(46(38)48(40)57-47(34)39)43-24-11-8-20-41(43)51-53-49(32-16-5-2-6-17-32)52-50(54-51)33-26-27-37-36-19-9-12-25-44(36)56-45(37)30-33/h1-30H
• InChIKey: WMGQXQQHZXTKBG-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 164953755) is 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3-n3c4ccccc4c4ccc5c6cccc(-c7ccccc7)c6sc5c43)n2)cc1.

What is the InChIKey of 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is WMGQXQQHZXTKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S2/c1-3-14-31(15-4-1)34-21-13-22-39-40-29-28-38-35-18-7-10-23-42(35)55(46(38)48(40)57-47(34)39)43-24-11-8-20-41(43)51-53-49(32-16-5-2-6-17-32)52-50(54-51)33-26-27-37-36-19-9-12-25-44(36)56-45(37)30-33/h1-30H.

What are the key properties of 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole?

12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 762.96 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 164953755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).