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

C51H31N3S — CID 177107191

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

2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177107191) has the molecular formula C51H31N3S and a molecular weight of 723.93 g/mol. Its IUPAC name is 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177107191
• Molecular Formula: C51H31N3S
• Molecular Weight: 723.93 g/mol
• Exact Mass: 723.26
• IUPAC Name: 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2ccc3c4ccccc4c4ccccc4c3c2)c2c(sc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C51H31N3S/c1-3-12-32(13-4-1)33-22-24-35(25-23-33)50-52-49(34-14-5-2-6-15-34)53-51(54-50)37-27-29-44-47(31-37)55-46-21-11-20-38(48(44)46)36-26-28-43-41-18-8-7-16-39(41)40-17-9-10-19-42(40)45(43)30-36/h1-31H/i11D,20D,21D,27D,29D,31D
• InChIKey: LVQOPZUAXQPBOV-VQSDQJHFSA-N
• XLogP: 14.03
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.93
LogP ≤ 5	14.03
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-phenyl-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 177107191) is 2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-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-phenyl-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccc3c4ccccc4c4ccccc4c3c2)c2c(sc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is LVQOPZUAXQPBOV-VQSDQJHFSA-N. The full InChI is InChI=1S/C51H31N3S/c1-3-12-32(13-4-1)33-22-24-35(25-23-33)50-52-49(34-14-5-2-6-15-34)53-51(54-50)37-27-29-44-47(31-37)55-46-21-11-20-38(48(44)46)36-26-28-43-41-18-8-7-16-39(41)40-17-9-10-19-42(40)45(43)30-36/h1-31H/i11D,20D,21D,27D,29D,31D.

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

2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 723.93 g/mol, XLogP of 14.03, 5 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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).