8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine

C56H37FN2 — CID 118581645

About 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine

8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine (PubChem CID 118581645) has the molecular formula C56H37FN2 and a molecular weight of 756.92 g/mol. Its IUPAC name is 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine.

Molecular Properties

• Compound Name: 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine
• PubChem CID: 118581645
• Molecular Formula: C56H37FN2
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.29
• IUPAC Name: 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine
• SMILES: Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3ccc(N(c4ccccc4)c4ccccc4)c4c5ccccc5c1c2c34
• InChI: InChI=1S/C56H37FN2/c57-49-37-42(38-18-6-1-7-19-38)36-48(39-20-8-2-9-21-39)56(49)59(45-26-14-5-15-27-45)51-35-33-41-31-30-40-32-34-50(54-46-28-16-17-29-47(46)55(51)53(41)52(40)54)58(43-22-10-3-11-23-43)44-24-12-4-13-25-44/h1-37H
• InChIKey: VSZUEKPSPUGBIO-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine?

The IUPAC name of 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine (CID 118581645) is 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine.

What is the SMILES notation for 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine?

The canonical SMILES for 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3ccc(N(c4ccccc4)c4ccccc4)c4c5ccccc5c1c2c34.

What is the InChIKey of 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine?

The InChIKey is VSZUEKPSPUGBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37FN2/c57-49-37-42(38-18-6-1-7-19-38)36-48(39-20-8-2-9-21-39)56(49)59(45-26-14-5-15-27-45)51-35-33-41-31-30-40-32-34-50(54-46-28-16-17-29-47(46)55(51)53(41)52(40)54)58(43-22-10-3-11-23-43)44-24-12-4-13-25-44/h1-37H.

What are the key properties of 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine?

8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine has a molecular weight of 756.92 g/mol, XLogP of 16.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine is sourced from PubChem (CID 118581645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).