1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine

C78H78F2N2Si4 — CID 59357685

About 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine (PubChem CID 59357685) has the molecular formula C78H78F2N2Si4 and a molecular weight of 1193.84 g/mol. Its IUPAC name is 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 59357685
• Molecular Formula: C78H78F2N2Si4
• Molecular Weight: 1193.84 g/mol
• Exact Mass: 1192.52
• IUPAC Name: 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(N(c2c(F)cc(-c3ccc([Si](C)(C)C)cc3)cc2-c2ccc([Si](C)(C)C)cc2)c2ccc3ccc4c(N(c5cccc(C)c5)c5c(F)cc(-c6ccc([Si](C)(C)C)cc6)cc5-c5ccc([Si](C)(C)C)cc5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C78H78F2N2Si4/c1-51-17-15-19-61(45-51)81(77-69(55-25-37-65(38-26-55)85(9,10)11)47-59(49-71(77)79)53-21-33-63(34-22-53)83(3,4)5)73-43-31-57-30-42-68-74(44-32-58-29-41-67(73)75(57)76(58)68)82(62-20-16-18-52(2)46-62)78-70(56-27-39-66(40-28-56)86(12,13)14)48-60(50-72(78)80)54-23-35-64(36-24-54)84(6,7)8/h15-50H,1-14H3
• InChIKey: DFADJPGTTMYGKX-UHFFFAOYSA-N
• XLogP: 21.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.84
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine (CID 59357685) is 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine is Cc1cccc(N(c2c(F)cc(-c3ccc([Si](C)(C)C)cc3)cc2-c2ccc([Si](C)(C)C)cc2)c2ccc3ccc4c(N(c5cccc(C)c5)c5c(F)cc(-c6ccc([Si](C)(C)C)cc6)cc5-c5ccc([Si](C)(C)C)cc5)ccc5ccc2c3c54)c1.

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

The InChIKey is DFADJPGTTMYGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78F2N2Si4/c1-51-17-15-19-61(45-51)81(77-69(55-25-37-65(38-26-55)85(9,10)11)47-59(49-71(77)79)53-21-33-63(34-22-53)83(3,4)5)73-43-31-57-30-42-68-74(44-32-58-29-41-67(73)75(57)76(58)68)82(62-20-16-18-52(2)46-62)78-70(56-27-39-66(40-28-56)86(12,13)14)48-60(50-72(78)80)54-23-35-64(36-24-54)84(6,7)8/h15-50H,1-14H3.

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

1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine has a molecular weight of 1193.84 g/mol, XLogP of 21.27, 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-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59357685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).