1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine

C68H50F2N2 — CID 59357994

About 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine (PubChem CID 59357994) has the molecular formula C68H50F2N2 and a molecular weight of 933.16 g/mol. Its IUPAC name is 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
• PubChem CID: 59357994
• Molecular Formula: C68H50F2N2
• Molecular Weight: 933.16 g/mol
• Exact Mass: 932.39
• IUPAC Name: 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2ccc3ccc4c(N(c5ccc(C)cc5C)c5c(F)cc(-c6ccccc6)cc5-c5ccccc5)ccc5ccc2c3c54)c(C)c1
• InChI: InChI=1S/C68H50F2N2/c1-43-25-33-61(45(3)37-43)71(67-57(49-21-13-7-14-22-49)39-53(41-59(67)69)47-17-9-5-10-18-47)63-35-29-51-28-32-56-64(36-30-52-27-31-55(63)65(51)66(52)56)72(62-34-26-44(2)38-46(62)4)68-58(50-23-15-8-16-24-50)40-54(42-60(68)70)48-19-11-6-12-20-48/h5-42H,1-4H3
• InChIKey: VTIYQSNPEYBBQE-UHFFFAOYSA-N
• XLogP: 19.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.16
LogP ≤ 5	19.70
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(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine (CID 59357994) is 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine is Cc1ccc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2ccc3ccc4c(N(c5ccc(C)cc5C)c5c(F)cc(-c6ccccc6)cc5-c5ccccc5)ccc5ccc2c3c54)c(C)c1.

What is the InChIKey of 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine?

The InChIKey is VTIYQSNPEYBBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50F2N2/c1-43-25-33-61(45(3)37-43)71(67-57(49-21-13-7-14-22-49)39-53(41-59(67)69)47-17-9-5-10-18-47)63-35-29-51-28-32-56-64(36-30-52-27-31-55(63)65(51)66(52)56)72(62-34-26-44(2)38-46(62)4)68-58(50-23-15-8-16-24-50)40-54(42-60(68)70)48-19-11-6-12-20-48/h5-42H,1-4H3.

What are the key properties of 1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine has a molecular weight of 933.16 g/mol, XLogP of 19.70, 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(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59357994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).