2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine

C57H37N3O — CID 177107189

About 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine

2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 177107189) has the molecular formula C57H37N3O and a molecular weight of 785.98 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 177107189
• Molecular Formula: C57H37N3O
• Molecular Weight: 785.98 g/mol
• Exact Mass: 785.33
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C57H37N3O/c1-5-15-38(16-6-1)44-23-13-24-45(33-44)41-27-29-43(30-28-41)55-58-56(46-31-32-51-53(37-46)61-52-26-14-25-50(54(51)52)42-21-11-4-12-22-42)60-57(59-55)49-35-47(39-17-7-2-8-18-39)34-48(36-49)40-19-9-3-10-20-40/h1-37H/i14D,25D,26D,31D,32D,37D
• InChIKey: CUAIXXMMPVNTNU-DGNJSUHESA-N
• XLogP: 15.11
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.98
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine (CID 177107189) is 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is CUAIXXMMPVNTNU-DGNJSUHESA-N. The full InChI is InChI=1S/C57H37N3O/c1-5-15-38(16-6-1)44-23-13-24-45(33-44)41-27-29-43(30-28-41)55-58-56(46-31-32-51-53(37-46)61-52-26-14-25-50(54(51)52)42-21-11-4-12-22-42)60-57(59-55)49-35-47(39-17-7-2-8-18-39)34-48(36-49)40-19-9-3-10-20-40/h1-37H/i14D,25D,26D,31D,32D,37D.

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

2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 785.98 g/mol, XLogP of 15.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 177107189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).