2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

C52H30N6O — CID 164927450

About 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 164927450) has the molecular formula C52H30N6O and a molecular weight of 762.90 g/mol. Its IUPAC name is 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
• PubChem CID: 164927450
• Molecular Formula: C52H30N6O
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.30
• IUPAC Name: 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c(C#N)c3[2H])nc(-c3cccc4c3oc3ccccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C52H30N6O/c53-31-34-30-33(51-54-50(32-14-3-1-4-15-32)55-52(56-51)41-22-13-21-39-37-19-9-12-25-46(37)59-49(39)41)26-28-42(34)58-43-23-10-7-18-36(43)38-27-29-45-47(48(38)58)40-20-8-11-24-44(40)57(45)35-16-5-2-6-17-35/h1-30H/i1D,3D,4D,14D,15D,26D,28D,30D
• InChIKey: UROOBVKBNJLYBF-WUKUVUFLSA-N
• XLogP: 12.84
• TPSA: 85.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?

The IUPAC name of 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 164927450) is 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

What is the SMILES notation for 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?

The canonical SMILES for 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c(C#N)c3[2H])nc(-c3cccc4c3oc3ccccc34)n2)c([2H])c1[2H].

What is the InChIKey of 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?

The InChIKey is UROOBVKBNJLYBF-WUKUVUFLSA-N. The full InChI is InChI=1S/C52H30N6O/c53-31-34-30-33(51-54-50(32-14-3-1-4-15-32)55-52(56-51)41-22-13-21-39-37-19-9-12-25-46(37)59-49(39)41)26-28-42(34)58-43-23-10-7-18-36(43)38-27-29-45-47(48(38)58)40-20-8-11-24-44(40)57(45)35-16-5-2-6-17-35/h1-30H/i1D,3D,4D,14D,15D,26D,28D,30D.

What are the key properties of 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?

2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 762.90 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trideuterio-3-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 164927450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).