2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine

C51H29N3OS — CID 170926607

About 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine

2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 170926607) has the molecular formula C51H29N3OS and a molecular weight of 740.93 g/mol. Its IUPAC name is 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine
• PubChem CID: 170926607
• Molecular Formula: C51H29N3OS
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.26
• IUPAC Name: 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine
• SMILES: [2H]c1cc(-c2cc3ccccc3c3ccccc23)c2oc3ccc([2H])c(-c4nc(-c5ccc6ccccc6c5)nc(-c5c([2H])c([2H])c6c(sc7c([2H])c([2H])c([2H])c([2H])c76)c5[2H])n4)c3c2c1
• InChI: InChI=1S/C51H29N3OS/c1-2-12-31-27-33(24-23-30(31)11-1)49-52-50(34-25-26-39-38-17-7-8-22-45(38)56-46(39)29-34)54-51(53-49)42-20-10-21-44-47(42)41-19-9-18-40(48(41)55-44)43-28-32-13-3-4-14-35(32)36-15-5-6-16-37(36)43/h1-29H/i7D,8D,9D,17D,20D,22D,25D,26D,29D
• InChIKey: DMQXQCSEQORFCO-XHLFRLAJSA-N
• XLogP: 14.27
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine?

The IUPAC name of 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine (CID 170926607) is 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine is [2H]c1cc(-c2cc3ccccc3c3ccccc23)c2oc3ccc([2H])c(-c4nc(-c5ccc6ccccc6c5)nc(-c5c([2H])c([2H])c6c(sc7c([2H])c([2H])c([2H])c([2H])c76)c5[2H])n4)c3c2c1.

What is the InChIKey of 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine?

The InChIKey is DMQXQCSEQORFCO-XHLFRLAJSA-N. The full InChI is InChI=1S/C51H29N3OS/c1-2-12-31-27-33(24-23-30(31)11-1)49-52-50(34-25-26-39-38-17-7-8-22-45(38)56-46(39)29-34)54-51(53-49)42-20-10-21-44-47(42)41-19-9-18-40(48(41)55-44)43-28-32-13-3-4-14-35(32)36-15-5-6-16-37(36)43/h1-29H/i7D,8D,9D,17D,20D,22D,25D,26D,29D.

What are the key properties of 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine?

2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 740.93 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,8-dideuterio-6-phenanthren-9-yldibenzofuran-1-yl)-4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 170926607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).