2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C45H29N3O — CID 168748893

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

2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168748893) has the molecular formula C45H29N3O and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 168748893
• Molecular Formula: C45H29N3O
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.30
• IUPAC Name: 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H29N3O/c1-4-13-30(14-5-1)32-25-27-34(28-26-32)43-46-44(36-20-10-19-35(29-36)31-15-6-2-7-16-31)48-45(47-43)38-22-12-24-40-42(38)41-37(21-11-23-39(41)49-40)33-17-8-3-9-18-33/h1-29H/i3D,8D,9D,11D,12D,17D,18D,21D,22D,23D,24D
• InChIKey: CMBYCHQQDKYUKQ-OXLQONHRSA-N
• XLogP: 11.77
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 168748893) is 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4c23)c([2H])c1[2H].

What is the InChIKey of 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is CMBYCHQQDKYUKQ-OXLQONHRSA-N. The full InChI is InChI=1S/C45H29N3O/c1-4-13-30(14-5-1)32-25-27-34(28-26-32)43-46-44(36-20-10-19-35(29-36)31-15-6-2-7-16-31)48-45(47-43)38-22-12-24-40-42(38)41-37(21-11-23-39(41)49-40)33-17-8-3-9-18-33/h1-29H/i3D,8D,9D,11D,12D,17D,18D,21D,22D,23D,24D.

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

2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 638.81 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168748893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).