2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine

C47H31N3O — CID 177107075

About 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine

2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 177107075) has the molecular formula C47H31N3O and a molecular weight of 659.82 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 177107075
• Molecular Formula: C47H31N3O
• Molecular Weight: 659.82 g/mol
• Exact Mass: 659.28
• IUPAC Name: 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5cc(C)cc(C)c5)nc(-c5ccc6c7ccccc7c7ccccc7c6c5)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C47H31N3O/c1-28-23-29(2)25-33(24-28)47-49-45(31-19-21-39-37-15-7-6-13-35(37)36-14-8-9-16-38(36)41(39)26-31)48-46(50-47)32-20-22-40-43(27-32)51-42-18-10-17-34(44(40)42)30-11-4-3-5-12-30/h3-27H,1-2H3/i10D,17D,18D,20D,22D,27D
• InChIKey: DQMXEPNUTJVVRX-COACOZALSA-N
• XLogP: 12.52
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.82
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine (CID 177107075) is 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5cc(C)cc(C)c5)nc(-c5ccc6c7ccccc7c7ccccc7c6c5)n4)c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine?

The InChIKey is DQMXEPNUTJVVRX-COACOZALSA-N. The full InChI is InChI=1S/C47H31N3O/c1-28-23-29(2)25-33(24-28)47-49-45(31-19-21-39-37-15-7-6-13-35(37)36-14-8-9-16-38(36)41(39)26-31)48-46(50-47)32-20-22-40-43(27-32)51-42-18-10-17-34(44(40)42)30-11-4-3-5-12-30/h3-27H,1-2H3/i10D,17D,18D,20D,22D,27D.

What are the key properties of 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine?

2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 659.82 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 177107075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).