1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C45H28N4O — CID 177113356

About 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 177113356) has the molecular formula C45H28N4O and a molecular weight of 649.80 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 177113356
• Molecular Formula: C45H28N4O
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.28
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2c2c([2H])c([2H])c([2H])c([2H])c2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-3-14-29(15-4-1)33-22-12-25-38-41(33)34-20-7-9-24-37(34)49(38)32-19-11-18-31(28-32)44-46-43(30-16-5-2-6-17-30)47-45(48-44)36-23-13-27-40-42(36)35-21-8-10-26-39(35)50-40/h1-28H/i1D,3D,4D,7D,9D,14D,15D,20D,24D
• InChIKey: QCGHFKXAFLHABQ-CIOWMPCZSA-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	649.80
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 177113356) is 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3c2c2c([2H])c([2H])c([2H])c([2H])c2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c2)c([2H])c1[2H].

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

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

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

1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 649.80 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 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 177113356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).