2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine

C57H35N3O — CID 168811171

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine (PubChem CID 168811171) has the molecular formula C57H35N3O and a molecular weight of 813.14 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
• PubChem CID: 168811171
• Molecular Formula: C57H35N3O
• Molecular Weight: 813.14 g/mol
• Exact Mass: 812.50
• IUPAC Name: 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4oc4c(-c6c([2H])c([2H])c7c(c6[2H])-c6c([2H])c([2H])c([2H])c([2H])c6-c6c([2H])c([2H])c([2H])c([2H])c6-c6c([2H])c([2H])c([2H])c([2H])c6-7)c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N3O/c1-3-16-36(17-4-1)55-58-56(37-18-5-2-6-19-37)60-57(59-55)40-21-13-20-38(34-40)41-28-14-30-50-51-31-15-29-42(54(51)61-53(41)50)39-32-33-49-47-26-10-9-24-45(47)43-22-7-8-23-44(43)46-25-11-12-27-48(46)52(49)35-39/h1-35H/b45-43-,46-44-,49-47-,52-48-/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: APRKKBLPURYGCT-DUCFXMBLSA-N
• XLogP: 15.09
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.14
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine (CID 168811171) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4oc4c(-c6c([2H])c([2H])c7c(c6[2H])-c6c([2H])c([2H])c([2H])c([2H])c6-c6c([2H])c([2H])c([2H])c([2H])c6-c6c([2H])c([2H])c([2H])c([2H])c6-7)c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine?

The InChIKey is APRKKBLPURYGCT-DUCFXMBLSA-N. The full InChI is InChI=1S/C57H35N3O/c1-3-16-36(17-4-1)55-58-56(37-18-5-2-6-19-37)60-57(59-55)40-21-13-20-38(34-40)41-28-14-30-50-51-31-15-29-42(54(51)61-53(41)50)39-32-33-49-47-26-10-9-24-45(47)43-22-7-8-23-44(43)46-25-11-12-27-48(46)52(49)35-39/h1-35H/b45-43-,46-44-,49-47-,52-48-/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D.

What are the key properties of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine?

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine has a molecular weight of 813.14 g/mol, XLogP of 15.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 168811171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).