1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine

C78H76F6N2Si4 — CID 59358117

About 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine

1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine (PubChem CID 59358117) has the molecular formula C78H76F6N2Si4 and a molecular weight of 1267.81 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
• PubChem CID: 59358117
• Molecular Formula: C78H76F6N2Si4
• Molecular Weight: 1267.81 g/mol
• Exact Mass: 1266.50
• IUPAC Name: 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
• SMILES: C[Si](C)(C)c1ccccc1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2cccc(C(F)(F)F)c2)c2ccc(-c3ccccc3[Si](C)(C)C)cc2-c2ccccc2[Si](C)(C)C)C=C4)c2cccc(C(F)(F)F)c2)c(-c2ccccc2[Si](C)(C)C)c1
• InChI: InChI=1S/C78H76F6N2Si4/c1-87(2,3)71-31-17-13-27-59(71)53-39-45-69(65(47-53)61-29-15-19-33-73(61)89(7,8)9)85(57-25-21-23-55(49-57)77(79,80)81)67-43-37-51-36-42-64-68(44-38-52-35-41-63(67)75(51)76(52)64)86(58-26-22-24-56(50-58)78(82,83)84)70-46-40-54(60-28-14-18-32-72(60)88(4,5)6)48-66(70)62-30-16-20-34-74(62)90(10,11)12/h13-50,67,76H,1-12H3
• InChIKey: XIJCAUPUUYXGGJ-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.81
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine (CID 59358117) is 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine is C[Si](C)(C)c1ccccc1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2cccc(C(F)(F)F)c2)c2ccc(-c3ccccc3[Si](C)(C)C)cc2-c2ccccc2[Si](C)(C)C)C=C4)c2cccc(C(F)(F)F)c2)c(-c2ccccc2[Si](C)(C)C)c1.

What is the InChIKey of 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?

The InChIKey is XIJCAUPUUYXGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H76F6N2Si4/c1-87(2,3)71-31-17-13-27-59(71)53-39-45-69(65(47-53)61-29-15-19-33-73(61)89(7,8)9)85(57-25-21-23-55(49-57)77(79,80)81)67-43-37-51-36-42-64-68(44-38-52-35-41-63(67)75(51)76(52)64)86(58-26-22-24-56(50-58)78(82,83)84)70-46-40-54(60-28-14-18-32-72(60)88(4,5)6)48-66(70)62-30-16-20-34-74(62)90(10,11)12/h13-50,67,76H,1-12H3.

What are the key properties of 1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine?

1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine has a molecular weight of 1267.81 g/mol, XLogP of 20.66, 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[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine is sourced from PubChem (CID 59358117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).