2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine

C58H37N3O — CID 177107136

About 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine

2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 177107136) has the molecular formula C58H37N3O and a molecular weight of 797.99 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177107136
• Molecular Formula: C58H37N3O
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.33
• IUPAC Name: 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C58H37N3O/c1-5-17-38(18-6-1)40-21-15-22-41(35-40)55-59-56(61-57(60-55)43-32-34-49-53(37-43)62-52-30-16-28-46(54(49)52)39-19-7-2-8-20-39)42-31-33-48-47-27-13-14-29-50(47)58(51(48)36-42,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-37H/i16D,28D,30D,32D,34D,37D
• InChIKey: PNCIFPXJOIYLMG-CPYDPSOPSA-N
• XLogP: 14.47
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 177107136) is 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)n4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is PNCIFPXJOIYLMG-CPYDPSOPSA-N. The full InChI is InChI=1S/C58H37N3O/c1-5-17-38(18-6-1)40-21-15-22-41(35-40)55-59-56(61-57(60-55)43-32-34-49-53(37-43)62-52-30-16-28-46(54(49)52)39-19-7-2-8-20-39)42-31-33-48-47-27-13-14-29-50(47)58(51(48)36-42,44-23-9-3-10-24-44)45-25-11-4-12-26-45/h1-37H/i16D,28D,30D,32D,34D,37D.

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

2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 797.99 g/mol, XLogP of 14.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-diphenylfluoren-2-yl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).