1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine

C80H72F4N2 — CID 58322191

About 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine (PubChem CID 58322191) has the molecular formula C80H72F4N2 and a molecular weight of 1137.46 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322191
• Molecular Formula: C80H72F4N2
• Molecular Weight: 1137.46 g/mol
• Exact Mass: 1136.56
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
• SMILES: CC(C)(C)c1cc(N(c2cc(-c3ccccc3F)cc(-c3ccccc3F)c2)c2ccc3ccc4c(N(c5cc(-c6ccccc6F)cc(-c6ccccc6F)c5)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc5ccc2c3c54)cc(C(C)(C)C)c1
• InChI: InChI=1S/C80H72F4N2/c1-77(2,3)55-43-56(78(4,5)6)46-61(45-55)85(59-39-51(63-21-13-17-25-69(63)81)37-52(40-59)64-22-14-18-26-70(64)82)73-35-31-49-30-34-68-74(36-32-50-29-33-67(73)75(49)76(50)68)86(62-47-57(79(7,8)9)44-58(48-62)80(10,11)12)60-41-53(65-23-15-19-27-71(65)83)38-54(42-60)66-24-16-20-28-72(66)84/h13-48H,1-12H3
• InChIKey: QNTOLFPHNKWXOL-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.46
LogP ≤ 5	23.94
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[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine (CID 58322191) is 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine is CC(C)(C)c1cc(N(c2cc(-c3ccccc3F)cc(-c3ccccc3F)c2)c2ccc3ccc4c(N(c5cc(-c6ccccc6F)cc(-c6ccccc6F)c5)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc5ccc2c3c54)cc(C(C)(C)C)c1.

What is the InChIKey of 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine?

The InChIKey is QNTOLFPHNKWXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72F4N2/c1-77(2,3)55-43-56(78(4,5)6)46-61(45-55)85(59-39-51(63-21-13-17-25-69(63)81)37-52(40-59)64-22-14-18-26-70(64)82)73-35-31-49-30-34-68-74(36-32-50-29-33-67(73)75(49)76(50)68)86(62-47-57(79(7,8)9)44-58(48-62)80(10,11)12)60-41-53(65-23-15-19-27-71(65)83)38-54(42-60)66-24-16-20-28-72(66)84/h13-48H,1-12H3.

What are the key properties of 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine has a molecular weight of 1137.46 g/mol, XLogP of 23.94, 10 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[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-ditert-butylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).