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

C68H48F4N2 — CID 58322393

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

1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine (PubChem CID 58322393) has the molecular formula C68H48F4N2 and a molecular weight of 969.14 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322393
• Molecular Formula: C68H48F4N2
• Molecular Weight: 969.14 g/mol
• Exact Mass: 968.38
• IUPAC Name: 1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(N(c2cc(-c3cccc(F)c3)cc(-c3cccc(F)c3)c2)c2ccc3ccc4c(N(c5cc(C)cc(C)c5)c5cc(-c6cccc(F)c6)cc(-c6cccc(F)c6)c5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C68H48F4N2/c1-41-25-42(2)28-59(27-41)73(61-37-51(47-9-5-13-55(69)33-47)31-52(38-61)48-10-6-14-56(70)34-48)65-23-19-45-18-22-64-66(24-20-46-17-21-63(65)67(45)68(46)64)74(60-29-43(3)26-44(4)30-60)62-39-53(49-11-7-15-57(71)35-49)32-54(40-62)50-12-8-16-58(72)36-50/h5-40H,1-4H3
• InChIKey: OSSHUAZTUFVBQM-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.14
LogP ≤ 5	19.98
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(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine (CID 58322393) is 1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine is Cc1cc(C)cc(N(c2cc(-c3cccc(F)c3)cc(-c3cccc(F)c3)c2)c2ccc3ccc4c(N(c5cc(C)cc(C)c5)c5cc(-c6cccc(F)c6)cc(-c6cccc(F)c6)c5)ccc5ccc2c3c54)c1.

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

The InChIKey is OSSHUAZTUFVBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48F4N2/c1-41-25-42(2)28-59(27-41)73(61-37-51(47-9-5-13-55(69)33-47)31-52(38-61)48-10-6-14-56(70)34-48)65-23-19-45-18-22-64-66(24-20-46-17-21-63(65)67(45)68(46)64)74(60-29-43(3)26-44(4)30-60)62-39-53(49-11-7-15-57(71)35-49)32-54(40-62)50-12-8-16-58(72)36-50/h5-40H,1-4H3.

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

1-N,6-N-bis[3,5-bis(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine has a molecular weight of 969.14 g/mol, XLogP of 19.98, 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(3-fluorophenyl)phenyl]-1-N,6-N-bis(3,5-dimethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).