2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline

C58H37FN4 — CID 90224332

About 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline

2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline (PubChem CID 90224332) has the molecular formula C58H37FN4 and a molecular weight of 808.96 g/mol. Its IUPAC name is 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline
• PubChem CID: 90224332
• Molecular Formula: C58H37FN4
• Molecular Weight: 808.96 g/mol
• Exact Mass: 808.30
• IUPAC Name: 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline
• SMILES: Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-c2ccc3ccc4c(-c5ccc(-c6cn7cccnc7n6)cc5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C58H37FN4/c59-53-36-45(38-11-4-1-5-12-38)35-52(39-13-6-2-7-14-39)57(53)63(46-15-8-3-9-16-46)47-27-21-41(22-28-47)49-30-24-44-25-31-50-48(29-23-43-26-32-51(49)56(44)55(43)50)40-17-19-42(20-18-40)54-37-62-34-10-33-60-58(62)61-54/h1-37H
• InChIKey: NVGHTNPSDNSBRD-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 33.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.96
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline?

The IUPAC name of 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline (CID 90224332) is 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline.

What is the SMILES notation for 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline?

The canonical SMILES for 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-c2ccc3ccc4c(-c5ccc(-c6cn7cccnc7n6)cc5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline?

The InChIKey is NVGHTNPSDNSBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37FN4/c59-53-36-45(38-11-4-1-5-12-38)35-52(39-13-6-2-7-14-39)57(53)63(46-15-8-3-9-16-46)47-27-21-41(22-28-47)49-30-24-44-25-31-50-48(29-23-43-26-32-51(49)56(44)55(43)50)40-17-19-42(20-18-40)54-37-62-34-10-33-60-58(62)61-54/h1-37H.

What are the key properties of 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline?

2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline has a molecular weight of 808.96 g/mol, XLogP of 15.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[4-[6-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyren-1-yl]phenyl]-N,4,6-triphenylaniline is sourced from PubChem (CID 90224332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).