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

C57H35N3S — CID 177107402

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

2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177107402) has the molecular formula C57H35N3S and a molecular weight of 800.03 g/mol. Its IUPAC name is 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177107402
• Molecular Formula: C57H35N3S
• Molecular Weight: 800.03 g/mol
• Exact Mass: 799.29
• IUPAC Name: 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2ccc3c4ccccc4c4ccccc4c3c2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C57H35N3S/c1-3-13-36(14-4-1)38-25-27-39(28-26-38)55-58-56(42-18-11-17-40(33-42)37-15-5-2-6-16-37)60-57(59-55)43-30-32-50-53(35-43)61-52-24-12-23-44(54(50)52)41-29-31-49-47-21-8-7-19-45(47)46-20-9-10-22-48(46)51(49)34-41/h1-35H/i12D,23D,24D,30D,32D,35D
• InChIKey: WIHINGOYLSVITM-DCABWROZSA-N
• XLogP: 15.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.03
LogP ≤ 5	15.70
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-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 177107402) is 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccc3c4ccccc4c4ccccc4c3c2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is WIHINGOYLSVITM-DCABWROZSA-N. The full InChI is InChI=1S/C57H35N3S/c1-3-13-36(14-4-1)38-25-27-39(28-26-38)55-58-56(42-18-11-17-40(33-42)37-15-5-2-6-16-37)60-57(59-55)43-30-32-50-53(35-43)61-52-24-12-23-44(54(50)52)41-29-31-49-47-21-8-7-19-45(47)46-20-9-10-22-48(46)51(49)34-41/h1-35H/i12D,23D,24D,30D,32D,35D.

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

2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 800.03 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).