1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C88H58F2N2 — CID 59357746

About 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59357746) has the molecular formula C88H58F2N2 and a molecular weight of 1181.44 g/mol. Its IUPAC name is 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 59357746
• Molecular Formula: C88H58F2N2
• Molecular Weight: 1181.44 g/mol
• Exact Mass: 1180.46
• IUPAC Name: 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Fc1c(-c2ccc(-c3ccccc3)cc2)ccc(-c2ccc(-c3ccccc3)cc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(-c5ccc(-c6ccccc6)cc5)ccc(-c5ccc(-c6ccccc6)cc5)c4F)ccc4ccc1c2c43
• InChI: InChI=1S/C88H58F2N2/c89-85-75(67-39-31-63(32-40-67)59-19-7-1-8-20-59)53-55-77(69-43-35-65(36-44-69)61-23-11-3-12-24-61)87(85)91(73-27-15-5-16-28-73)81-57-49-71-48-52-80-82(58-50-72-47-51-79(81)83(71)84(72)80)92(74-29-17-6-18-30-74)88-78(70-45-37-66(38-46-70)62-25-13-4-14-26-62)56-54-76(86(88)90)68-41-33-64(34-42-68)60-21-9-2-10-22-60/h1-58H
• InChIKey: PSFZPZKFTMITCJ-UHFFFAOYSA-N
• XLogP: 25.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.44
LogP ≤ 5	25.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59357746) is 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1c(-c2ccc(-c3ccccc3)cc2)ccc(-c2ccc(-c3ccccc3)cc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(-c5ccc(-c6ccccc6)cc5)ccc(-c5ccc(-c6ccccc6)cc5)c4F)ccc4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is PSFZPZKFTMITCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H58F2N2/c89-85-75(67-39-31-63(32-40-67)59-19-7-1-8-20-59)53-55-77(69-43-35-65(36-44-69)61-23-11-3-12-24-61)87(85)91(73-27-15-5-16-28-73)81-57-49-71-48-52-80-82(58-50-72-47-51-79(81)83(71)84(72)80)92(74-29-17-6-18-30-74)88-78(70-45-37-66(38-46-70)62-25-13-4-14-26-62)56-54-76(86(88)90)68-41-33-64(34-42-68)60-21-9-2-10-22-60/h1-58H.

What are the key properties of 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1181.44 g/mol, XLogP of 25.14, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59357746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).