12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole

C51H31N5S — CID 165165850

About 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole

12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 165165850) has the molecular formula C51H31N5S and a molecular weight of 750.94 g/mol. Its IUPAC name is 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 165165850
• Molecular Formula: C51H31N5S
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.26
• IUPAC Name: 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H31N5S/c1-4-15-32(16-5-1)49-52-50(33-17-6-2-7-18-33)54-51(53-49)34-27-28-40-45(31-34)57-44-26-14-25-43(46(40)44)56-42-24-13-11-22-37(42)39-30-29-38-36-21-10-12-23-41(36)55(47(38)48(39)56)35-19-8-3-9-20-35/h1-31H/i1D,4D,5D,15D,16D
• InChIKey: WQXXLKMJEZPQEK-KTZHZIRUSA-N
• XLogP: 13.43
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole (CID 165165850) is 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)c34)n2)c([2H])c1[2H].

What is the InChIKey of 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole?

The InChIKey is WQXXLKMJEZPQEK-KTZHZIRUSA-N. The full InChI is InChI=1S/C51H31N5S/c1-4-15-32(16-5-1)49-52-50(33-17-6-2-7-18-33)54-51(53-49)34-27-28-40-45(31-34)57-44-26-14-25-43(46(40)44)56-42-24-13-11-22-37(42)39-30-29-38-36-21-10-12-23-41(36)55(47(38)48(39)56)35-19-8-3-9-20-35/h1-31H/i1D,4D,5D,15D,16D.

What are the key properties of 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole?

12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 750.94 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 165165850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).