1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C40H25N3O — CID 176767081

About 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 176767081) has the molecular formula C40H25N3O and a molecular weight of 575.73 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 176767081
• Molecular Formula: C40H25N3O
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.28
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c(-c4cc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C40H25N3O/c1-3-13-26(14-4-1)33-25-34(42-40(41-33)32-21-11-19-29-28-17-8-10-24-37(28)44-39(29)32)30-20-12-23-36-38(30)31-18-7-9-22-35(31)43(36)27-15-5-2-6-16-27/h1-25H/i2D,5D,6D,7D,9D,12D,15D,16D,18D,20D,22D,23D
• InChIKey: DFIZCKPTLWUSSZ-SMKRZXMQSA-N
• XLogP: 10.47
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 176767081) is 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

What is the SMILES notation for 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c(-c4cc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)c([2H])c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is DFIZCKPTLWUSSZ-SMKRZXMQSA-N. The full InChI is InChI=1S/C40H25N3O/c1-3-13-26(14-4-1)33-25-34(42-40(41-33)32-21-11-19-29-28-17-8-10-24-37(28)44-39(29)32)30-20-12-23-36-38(30)31-18-7-9-22-35(31)43(36)27-15-5-2-6-16-27/h1-25H/i2D,5D,6D,7D,9D,12D,15D,16D,18D,20D,22D,23D.

What are the key properties of 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 575.73 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8-heptadeuterio-5-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 176767081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).