5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

C46H28N6 — CID 164927507

About 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (PubChem CID 164927507) has the molecular formula C46H28N6 and a molecular weight of 674.83 g/mol. Its IUPAC name is 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
• PubChem CID: 164927507
• Molecular Formula: C46H28N6
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.30
• IUPAC Name: 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c(C#N)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C46H28N6/c47-29-33-26-32(46-49-44(30-14-4-1-5-15-30)48-45(50-46)31-16-6-2-7-17-31)24-25-39(33)52-41-23-13-11-21-36(41)38-27-37-35-20-10-12-22-40(35)51(42(37)28-43(38)52)34-18-8-3-9-19-34/h1-28H/i1D,2D,4D,5D,6D,7D,14D,15D,16D,17D
• InChIKey: LJVUUAMWBYJGNI-RIMVHXCBSA-N
• XLogP: 10.94
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?

The IUPAC name of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (CID 164927507) is 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.

What is the SMILES notation for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?

The canonical SMILES for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c(C#N)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?

The InChIKey is LJVUUAMWBYJGNI-RIMVHXCBSA-N. The full InChI is InChI=1S/C46H28N6/c47-29-33-26-32(46-49-44(30-14-4-1-5-15-30)48-45(50-46)31-16-6-2-7-17-31)24-25-39(33)52-41-23-13-11-21-36(41)38-27-37-35-20-10-12-22-40(35)51(42(37)28-43(38)52)34-18-8-3-9-19-34/h1-28H/i1D,2D,4D,5D,6D,7D,14D,15D,16D,17D.

What are the key properties of 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?

5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile has a molecular weight of 674.83 g/mol, XLogP of 10.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 164927507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).