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

C76H74F2N2Si4 — CID 59358012

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

1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59358012) has the molecular formula C76H74F2N2Si4 and a molecular weight of 1165.78 g/mol. Its IUPAC name is 1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 59358012
• Molecular Formula: C76H74F2N2Si4
• Molecular Weight: 1165.78 g/mol
• Exact Mass: 1164.49
• IUPAC Name: 1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: C[Si](C)(C)c1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(-c6ccccc6[Si](C)(C)C)c(-c6ccccc6[Si](C)(C)C)cc5F)ccc5ccc2c3c54)cc1-c1ccccc1[Si](C)(C)C
• InChI: InChI=1S/C76H74F2N2Si4/c1-81(2,3)71-35-23-19-31-55(71)61-47-65(77)69(49-63(61)57-33-21-25-37-73(57)83(7,8)9)79(53-27-15-13-16-28-53)67-45-41-51-40-44-60-68(46-42-52-39-43-59(67)75(51)76(52)60)80(54-29-17-14-18-30-54)70-50-64(58-34-22-26-38-74(58)84(10,11)12)62(48-66(70)78)56-32-20-24-36-72(56)82(4,5)6/h13-50H,1-12H3
• InChIKey: BODYVRIQRUABBZ-UHFFFAOYSA-N
• XLogP: 20.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.78
LogP ≤ 5	20.65
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-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59358012) is 1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)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-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is C[Si](C)(C)c1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(-c6ccccc6[Si](C)(C)C)c(-c6ccccc6[Si](C)(C)C)cc5F)ccc5ccc2c3c54)cc1-c1ccccc1[Si](C)(C)C.

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

The InChIKey is BODYVRIQRUABBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H74F2N2Si4/c1-81(2,3)71-35-23-19-31-55(71)61-47-65(77)69(49-63(61)57-33-21-25-37-73(57)83(7,8)9)79(53-27-15-13-16-28-53)67-45-41-51-40-44-60-68(46-42-52-39-43-59(67)75(51)76(52)60)80(54-29-17-14-18-30-54)70-50-64(58-34-22-26-38-74(58)84(10,11)12)62(48-66(70)78)56-32-20-24-36-72(56)82(4,5)6/h13-50H,1-12H3.

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

1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1165.78 g/mol, XLogP of 20.65, 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-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59358012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).