1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C68H50F2N2 — CID 59357869

About 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59357869) has the molecular formula C68H50F2N2 and a molecular weight of 933.16 g/mol. Its IUPAC name is 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 59357869
• Molecular Formula: C68H50F2N2
• Molecular Weight: 933.16 g/mol
• Exact Mass: 932.39
• IUPAC Name: 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(-c6ccccc6C)c(-c6ccccc6C)cc5F)ccc5ccc2c3c54)cc1-c1ccccc1C
• InChI: InChI=1S/C68H50F2N2/c1-43-19-11-15-27-51(43)57-39-61(69)65(41-59(57)53-29-17-13-21-45(53)3)71(49-23-7-5-8-24-49)63-37-33-47-32-36-56-64(38-34-48-31-35-55(63)67(47)68(48)56)72(50-25-9-6-10-26-50)66-42-60(54-30-18-14-22-46(54)4)58(40-62(66)70)52-28-16-12-20-44(52)2/h5-42H,1-4H3
• InChIKey: DWQFWHHENJUPAH-UHFFFAOYSA-N
• XLogP: 19.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.16
LogP ≤ 5	19.70
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-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59357869) is 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(-c6ccccc6C)c(-c6ccccc6C)cc5F)ccc5ccc2c3c54)cc1-c1ccccc1C.

What is the InChIKey of 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is DWQFWHHENJUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50F2N2/c1-43-19-11-15-27-51(43)57-39-61(69)65(41-59(57)53-29-17-13-21-45(53)3)71(49-23-7-5-8-24-49)63-37-33-47-32-36-56-64(38-34-48-31-35-55(63)67(47)68(48)56)72(50-25-9-6-10-26-50)66-42-60(54-30-18-14-22-46(54)4)58(40-62(66)70)52-28-16-12-20-44(52)2/h5-42H,1-4H3.

What are the key properties of 1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 933.16 g/mol, XLogP of 19.70, 10 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-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59357869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).