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

C54H36F4N2 — CID 58099293

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

1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58099293) has the molecular formula C54H36F4N2 and a molecular weight of 788.89 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 58099293
• Molecular Formula: C54H36F4N2
• Molecular Weight: 788.89 g/mol
• Exact Mass: 788.28
• IUPAC Name: 1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Cc1ccc(-c2cc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7ccc(C)cc7)c(F)cc6F)ccc6ccc3c4c65)c(F)cc2F)cc1
• InChI: InChI=1S/C54H36F4N2/c1-33-13-17-35(18-14-33)43-29-51(47(57)31-45(43)55)59(39-9-5-3-6-10-39)49-27-23-37-22-26-42-50(28-24-38-21-25-41(49)53(37)54(38)42)60(40-11-7-4-8-12-40)52-30-44(46(56)32-48(52)58)36-19-15-34(2)16-20-36/h3-32H,1-2H3
• InChIKey: VAQFHOSOTGXFBH-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.89
LogP ≤ 5	16.03
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[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58099293) is 1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc(-c2cc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7ccc(C)cc7)c(F)cc6F)ccc6ccc3c4c65)c(F)cc2F)cc1.

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

The InChIKey is VAQFHOSOTGXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36F4N2/c1-33-13-17-35(18-14-33)43-29-51(47(57)31-45(43)55)59(39-9-5-3-6-10-39)49-27-23-37-22-26-42-50(28-24-38-21-25-41(49)53(37)54(38)42)60(40-11-7-4-8-12-40)52-30-44(46(56)32-48(52)58)36-19-15-34(2)16-20-36/h3-32H,1-2H3.

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

1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 788.89 g/mol, XLogP of 16.03, 8 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[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58099293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).