1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C46H29N3O — CID 176767067

About 1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 176767067) has the molecular formula C46H29N3O and a molecular weight of 651.83 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 176767067
• Molecular Formula: C46H29N3O
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.31
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-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(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5oc5ccccc56)n4)c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C46H29N3O/c1-3-13-30(14-4-1)31-25-27-32(28-26-31)39-29-40(36-20-11-19-35-34-17-8-10-24-43(34)50-45(35)36)48-46(47-39)38-21-12-23-42-44(38)37-18-7-9-22-41(37)49(42)33-15-5-2-6-16-33/h1-29H/i2D,5D,6D,7D,9D,12D,15D,16D,18D,21D,22D,23D
• InChIKey: YFQIHQAIDQSRTO-AQXUWYLVSA-N
• XLogP: 12.14
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	12.14
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-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 176767067) is 1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-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(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-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-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is YFQIHQAIDQSRTO-AQXUWYLVSA-N. The full InChI is InChI=1S/C46H29N3O/c1-3-13-30(14-4-1)31-25-27-32(28-26-31)39-29-40(36-20-11-19-35-34-17-8-10-24-43(34)50-45(35)36)48-46(47-39)38-21-12-23-42-44(38)37-18-7-9-22-41(37)49(42)33-15-5-2-6-16-33/h1-29H/i2D,5D,6D,7D,9D,12D,15D,16D,18D,21D,22D,23D.

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

1,2,3,4,6,7,8-heptadeuterio-5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 651.83 g/mol, XLogP of 12.14, 5 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-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 176767067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).