1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine

C74H62F2N2 — CID 58322207

About 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine (PubChem CID 58322207) has the molecular formula C74H62F2N2 and a molecular weight of 1017.32 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322207
• Molecular Formula: C74H62F2N2
• Molecular Weight: 1017.32 g/mol
• Exact Mass: 1016.49
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)cc(N(c2c(C)cccc2F)c2ccc3ccc4c(N(c5cc(-c6c(C)cccc6C)cc(-c6c(C)cccc6C)c5)c5c(C)cccc5F)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C74H62F2N2/c1-43-17-11-18-44(2)67(43)55-37-56(68-45(3)19-12-20-46(68)4)40-59(39-55)77(73-51(9)25-15-27-63(73)75)65-35-31-53-30-34-62-66(36-32-54-29-33-61(65)71(53)72(54)62)78(74-52(10)26-16-28-64(74)76)60-41-57(69-47(5)21-13-22-48(69)6)38-58(42-60)70-49(7)23-14-24-50(70)8/h11-42H,1-10H3
• InChIKey: YTWNOSVRYOAUTM-UHFFFAOYSA-N
• XLogP: 21.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.32
LogP ≤ 5	21.55
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(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine (CID 58322207) is 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine is Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)cc(N(c2c(C)cccc2F)c2ccc3ccc4c(N(c5cc(-c6c(C)cccc6C)cc(-c6c(C)cccc6C)c5)c5c(C)cccc5F)ccc5ccc2c3c54)c1.

What is the InChIKey of 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine?

The InChIKey is YTWNOSVRYOAUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62F2N2/c1-43-17-11-18-44(2)67(43)55-37-56(68-45(3)19-12-20-46(68)4)40-59(39-55)77(73-51(9)25-15-27-63(73)75)65-35-31-53-30-34-62-66(36-32-54-29-33-61(65)71(53)72(54)62)78(74-52(10)26-16-28-64(74)76)60-41-57(69-47(5)21-13-22-48(69)6)38-58(42-60)70-49(7)23-14-24-50(70)8/h11-42H,1-10H3.

What are the key properties of 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine has a molecular weight of 1017.32 g/mol, XLogP of 21.55, 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(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).