9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

C39H26N4 — CID 166046909

About 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 166046909) has the molecular formula C39H26N4 and a molecular weight of 568.77 g/mol. Its IUPAC name is 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• PubChem CID: 166046909
• Molecular Formula: C39H26N4
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.33
• IUPAC Name: 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4cccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c4)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C39H26N4/c1-3-13-27(14-4-1)37-40-38(28-15-5-2-6-16-28)42-39(41-37)31-19-11-17-29(25-31)30-18-12-20-32(26-30)43-35-23-9-7-21-33(35)34-22-8-10-24-36(34)43/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,21D,22D,23D,24D
• InChIKey: JXRJWKCXUSLMKK-JKASTTPJSA-N
• XLogP: 9.64
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The IUPAC name of 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 166046909) is 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

What is the SMILES notation for 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The canonical SMILES for 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4cccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c4)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The InChIKey is JXRJWKCXUSLMKK-JKASTTPJSA-N. The full InChI is InChI=1S/C39H26N4/c1-3-13-27(14-4-1)37-40-38(28-15-5-2-6-16-28)42-39(41-37)31-19-11-17-29(25-31)30-18-12-20-32(26-30)43-35-23-9-7-21-33(35)34-22-8-10-24-36(34)43/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,21D,22D,23D,24D.

What are the key properties of 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole has a molecular weight of 568.77 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is sourced from PubChem (CID 166046909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).