1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole

C45H28N4O — CID 169059487

About 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole (PubChem CID 169059487) has the molecular formula C45H28N4O and a molecular weight of 648.79 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
• PubChem CID: 169059487
• Molecular Formula: C45H28N4O
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.28
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2oc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3c2c1
• InChI: InChI=1S/C45H28N4O/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)44-46-43(30-14-5-2-6-15-30)47-45(48-44)33-22-24-41-37(27-33)38-28-34(23-25-42(38)50-41)49-39-20-9-7-18-35(39)36-19-8-10-21-40(36)49/h1-28H/i7D,8D,9D,10D,18D,19D,20D,21D
• InChIKey: WIARGNNWIQGNIH-XMSJIFKPSA-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	648.79
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole (CID 169059487) is 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2oc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3c2c1.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

The InChIKey is WIARGNNWIQGNIH-XMSJIFKPSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)44-46-43(30-14-5-2-6-15-30)47-45(48-44)33-22-24-41-37(27-33)38-28-34(23-25-42(38)50-41)49-39-20-9-7-18-35(39)36-19-8-10-21-40(36)49/h1-28H/i7D,8D,9D,10D,18D,19D,20D,21D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole has a molecular weight of 648.79 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 1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 169059487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).