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

C74H62F2N2 — CID 58322470

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

1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-5-methylphenyl)pyrene-1,6-diamine (PubChem CID 58322470) 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-5-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-5-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322470
• 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-5-methylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc(F)c(N(c2cc(-c3c(C)cccc3C)cc(-c3c(C)cccc3C)c2)c2ccc3ccc4c(N(c5cc(-c6c(C)cccc6C)cc(-c6c(C)cccc6C)c5)c5cc(C)ccc5F)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C74H62F2N2/c1-43-23-31-63(75)67(35-43)77(59-39-55(69-45(3)15-11-16-46(69)4)37-56(40-59)70-47(5)17-12-18-48(70)6)65-33-27-53-26-30-62-66(34-28-54-25-29-61(65)73(53)74(54)62)78(68-36-44(2)24-32-64(68)76)60-41-57(71-49(7)19-13-20-50(71)8)38-58(42-60)72-51(9)21-14-22-52(72)10/h11-42H,1-10H3
• InChIKey: WMGNWNFHKTXLNI-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-5-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-5-methylphenyl)pyrene-1,6-diamine (CID 58322470) is 1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-5-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-5-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-5-methylphenyl)pyrene-1,6-diamine is Cc1ccc(F)c(N(c2cc(-c3c(C)cccc3C)cc(-c3c(C)cccc3C)c2)c2ccc3ccc4c(N(c5cc(-c6c(C)cccc6C)cc(-c6c(C)cccc6C)c5)c5cc(C)ccc5F)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-5-methylphenyl)pyrene-1,6-diamine?

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

1-N,6-N-bis[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-5-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-5-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).