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

C68H44F8N2 — CID 58322424

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

1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine (PubChem CID 58322424) has the molecular formula C68H44F8N2 and a molecular weight of 1041.10 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322424
• Molecular Formula: C68H44F8N2
• Molecular Weight: 1041.10 g/mol
• Exact Mass: 1040.34
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(C)c1N(c1cc(-c2c(F)cccc2F)cc(-c2c(F)cccc2F)c1)c1ccc2ccc3c(N(c4cc(-c5c(F)cccc5F)cc(-c5c(F)cccc5F)c4)c4c(C)cccc4C)ccc4ccc1c2c43
• InChI: InChI=1S/C68H44F8N2/c1-37-11-5-12-38(2)67(37)77(47-33-43(63-51(69)15-7-16-52(63)70)31-44(34-47)64-53(71)17-8-18-54(64)72)59-29-25-41-24-28-50-60(30-26-42-23-27-49(59)61(41)62(42)50)78(68-39(3)13-6-14-40(68)4)48-35-45(65-55(73)19-9-20-56(65)74)32-46(36-48)66-57(75)21-10-22-58(66)76/h5-36H,1-4H3
• InChIKey: KGNLVPPIZRJPPC-UHFFFAOYSA-N
• XLogP: 20.54
• 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	1041.10
LogP ≤ 5	20.54
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-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine (CID 58322424) is 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine is Cc1cccc(C)c1N(c1cc(-c2c(F)cccc2F)cc(-c2c(F)cccc2F)c1)c1ccc2ccc3c(N(c4cc(-c5c(F)cccc5F)cc(-c5c(F)cccc5F)c4)c4c(C)cccc4C)ccc4ccc1c2c43.

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

The InChIKey is KGNLVPPIZRJPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44F8N2/c1-37-11-5-12-38(2)67(37)77(47-33-43(63-51(69)15-7-16-52(63)70)31-44(34-47)64-53(71)17-8-18-54(64)72)59-29-25-41-24-28-50-60(30-26-42-23-27-49(59)61(41)62(42)50)78(68-39(3)13-6-14-40(68)4)48-35-45(65-55(73)19-9-20-56(65)74)32-46(36-48)66-57(75)21-10-22-58(66)76/h5-36H,1-4H3.

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

1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine has a molecular weight of 1041.10 g/mol, XLogP of 20.54, 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-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).