2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C57H38F2N4 — CID 145277075

About 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 145277075) has the molecular formula C57H38F2N4 and a molecular weight of 816.96 g/mol. Its IUPAC name is 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 145277075
• Molecular Formula: C57H38F2N4
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.31
• IUPAC Name: 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: FC1(F)C2=C(C=C(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)CC2)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc21
• InChI: InChI=1S/C57H38F2N4/c58-57(59)50-31-29-45(38-21-25-41(26-22-38)53-36-47(37-13-5-1-6-14-37)35-52(60-53)40-15-7-2-8-16-40)33-48(50)49-34-46(30-32-51(49)57)39-23-27-44(28-24-39)56-62-54(42-17-9-3-10-18-42)61-55(63-56)43-19-11-4-12-20-43/h1-28,30,32-36H,29,31H2
• InChIKey: ACIKPSMSZUYADN-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 145277075) is 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is FC1(F)C2=C(C=C(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)CC2)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc21.

What is the InChIKey of 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is ACIKPSMSZUYADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38F2N4/c58-57(59)50-31-29-45(38-21-25-41(26-22-38)53-36-47(37-13-5-1-6-14-37)35-52(60-53)40-15-7-2-8-16-40)33-48(50)49-34-46(30-32-51(49)57)39-23-27-44(28-24-39)56-62-54(42-17-9-3-10-18-42)61-55(63-56)43-19-11-4-12-20-43/h1-28,30,32-36H,29,31H2.

What are the key properties of 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 816.96 g/mol, XLogP of 14.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9-difluoro-7,8-dihydrofluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 145277075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).