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

C84H90F2N2Si4 — CID 59357783

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

1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine (PubChem CID 59357783) has the molecular formula C84H90F2N2Si4 and a molecular weight of 1278.00 g/mol. Its IUPAC name is 1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine
• PubChem CID: 59357783
• Molecular Formula: C84H90F2N2Si4
• Molecular Weight: 1278.00 g/mol
• Exact Mass: 1276.61
• IUPAC Name: 1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine
• SMILES: CC(C)(C)c1ccccc1N(c1c(F)cc(-c2ccc([Si](C)(C)C)cc2)cc1-c1ccc([Si](C)(C)C)cc1)c1ccc2ccc3c(N(c4ccccc4C(C)(C)C)c4c(F)cc(-c5ccc([Si](C)(C)C)cc5)cc4-c4ccc([Si](C)(C)C)cc4)ccc4ccc1c2c43
• InChI: InChI=1S/C84H90F2N2Si4/c1-83(2,3)71-23-19-21-25-77(71)87(81-69(57-31-43-65(44-32-57)91(13,14)15)51-61(53-73(81)85)55-27-39-63(40-28-55)89(7,8)9)75-49-37-59-36-48-68-76(50-38-60-35-47-67(75)79(59)80(60)68)88(78-26-22-20-24-72(78)84(4,5)6)82-70(58-33-45-66(46-34-58)92(16,17)18)52-62(54-74(82)86)56-29-41-64(42-30-56)90(10,11)12/h19-54H,1-18H3
• InChIKey: BPICBAJEBLWMPS-UHFFFAOYSA-N
• XLogP: 23.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1278.00
LogP ≤ 5	23.25
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-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine (CID 59357783) is 1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine is CC(C)(C)c1ccccc1N(c1c(F)cc(-c2ccc([Si](C)(C)C)cc2)cc1-c1ccc([Si](C)(C)C)cc1)c1ccc2ccc3c(N(c4ccccc4C(C)(C)C)c4c(F)cc(-c5ccc([Si](C)(C)C)cc5)cc4-c4ccc([Si](C)(C)C)cc4)ccc4ccc1c2c43.

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

The InChIKey is BPICBAJEBLWMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H90F2N2Si4/c1-83(2,3)71-23-19-21-25-77(71)87(81-69(57-31-43-65(44-32-57)91(13,14)15)51-61(53-73(81)85)55-27-39-63(40-28-55)89(7,8)9)75-49-37-59-36-48-68-76(50-38-60-35-47-67(75)79(59)80(60)68)88(78-26-22-20-24-72(78)84(4,5)6)82-70(58-33-45-66(46-34-58)92(16,17)18)52-62(54-74(82)86)56-29-41-64(42-30-56)90(10,11)12/h19-54H,1-18H3.

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

1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine has a molecular weight of 1278.00 g/mol, XLogP of 23.25, 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-tert-butylphenyl)-1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 59357783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).