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

C45H28N4O — CID 171437854

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

2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole (PubChem CID 171437854) has the molecular formula C45H28N4O and a molecular weight of 668.92 g/mol. Its IUPAC name is 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole
• PubChem CID: 171437854
• Molecular Formula: C45H28N4O
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.40
• IUPAC Name: 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5c([2H])c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c7oc8c([2H])c([2H])c([2H])c([2H])c8c67)c5[2H])c4c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)32-25-26-36-35-19-7-9-22-38(35)49(39(36)28-32)33-18-11-17-31(27-33)34-21-12-24-41-42(34)37-20-8-10-23-40(37)50-41/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: KQVFQGXZVJNBSU-XLKZZZAPSA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole (CID 171437854) is 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole.

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

The canonical SMILES for 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5c([2H])c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c7oc8c([2H])c([2H])c([2H])c([2H])c8c67)c5[2H])c4c3[2H])n2)c([2H])c1[2H].

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

The InChIKey is KQVFQGXZVJNBSU-XLKZZZAPSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)32-25-26-36-35-19-7-9-22-38(35)49(39(36)28-32)33-18-11-17-31(27-33)34-21-12-24-41-42(34)37-20-8-10-23-40(37)50-41/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

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

2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole has a molecular weight of 668.92 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]carbazole is sourced from PubChem (CID 171437854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).