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

C51H31N3OS — CID 170514636

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

2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 170514636) has the molecular formula C51H31N3OS and a molecular weight of 755.02 g/mol. Its IUPAC name is 2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 170514636
• Molecular Formula: C51H31N3OS
• Molecular Weight: 755.02 g/mol
• Exact Mass: 754.35
• IUPAC Name: 2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c([2H])c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c([2H])c([2H])c45)c([2H])c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C51H31N3OS/c1-4-13-32(14-5-1)33-23-25-34(26-24-33)43-29-38(30-44-40-19-10-11-22-45(40)55-47(43)44)39-20-12-21-42-41-28-27-37(31-46(41)56-48(39)42)51-53-49(35-15-6-2-7-16-35)52-50(54-51)36-17-8-3-9-18-36/h1-31H/i1D,4D,5D,10D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: MMAKGAHMSSXKDT-YCQYNRQUSA-N
• XLogP: 14.14
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.02
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 170514636) is 2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c([2H])c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c([2H])c([2H])c45)c([2H])c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is MMAKGAHMSSXKDT-YCQYNRQUSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-4-13-32(14-5-1)33-23-25-34(26-24-33)43-29-38(30-44-40-19-10-11-22-45(40)55-47(43)44)39-20-12-21-42-41-28-27-37(31-46(41)56-48(39)42)51-53-49(35-15-6-2-7-16-35)52-50(54-51)36-17-8-3-9-18-36/h1-31H/i1D,4D,5D,10D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D.

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

2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 755.02 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170514636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).