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

C45H26N4O2 — CID 177113600

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

1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 177113600) has the molecular formula C45H26N4O2 and a molecular weight of 663.78 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 177113600
• Molecular Formula: C45H26N4O2
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.26
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2c2c([2H])c([2H])c([2H])c([2H])c2n3-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4O2/c1-2-13-27(14-3-1)28-18-10-22-35-40(28)29-15-4-7-21-34(29)49(35)45-47-43(32-19-11-25-38-41(32)30-16-5-8-23-36(30)50-38)46-44(48-45)33-20-12-26-39-42(33)31-17-6-9-24-37(31)51-39/h1-26H/i1D,2D,3D,4D,7D,13D,14D,15D,21D
• InChIKey: OUGPNRSSDZPNLB-AEBVJFLRSA-N
• XLogP: 11.77
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 177113600) is 1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3c2c2c([2H])c([2H])c([2H])c([2H])c2n3-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)c([2H])c1[2H].

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

The InChIKey is OUGPNRSSDZPNLB-AEBVJFLRSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-2-13-27(14-3-1)28-18-10-22-35-40(28)29-15-4-7-21-34(29)49(35)45-47-43(32-19-11-25-38-41(32)30-16-5-8-23-36(30)50-38)46-44(48-45)33-20-12-26-39-42(33)31-17-6-9-24-37(31)51-39/h1-26H/i1D,2D,3D,4D,7D,13D,14D,15D,21D.

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

1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 663.78 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-9-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 177113600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).