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

C64H36F8N2 — CID 58322348

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

1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58322348) has the molecular formula C64H36F8N2 and a molecular weight of 984.99 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 58322348
• Molecular Formula: C64H36F8N2
• Molecular Weight: 984.99 g/mol
• Exact Mass: 984.28
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Fc1cccc(F)c1-c1cc(-c2c(F)cccc2F)cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C64H36F8N2/c65-49-15-7-16-50(66)61(49)39-31-40(62-51(67)17-8-18-52(62)68)34-45(33-39)73(43-11-3-1-4-12-43)57-29-25-37-24-28-48-58(30-26-38-23-27-47(57)59(37)60(38)48)74(44-13-5-2-6-14-44)46-35-41(63-53(69)19-9-20-54(63)70)32-42(36-46)64-55(71)21-10-22-56(64)72/h1-36H
• InChIKey: AWXDJHGDSDTICK-UHFFFAOYSA-N
• XLogP: 19.30
• 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	984.99
LogP ≤ 5	19.30
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-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58322348) is 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-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-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cccc(F)c1-c1cc(-c2c(F)cccc2F)cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)c1.

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

The InChIKey is AWXDJHGDSDTICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36F8N2/c65-49-15-7-16-50(66)61(49)39-31-40(62-51(67)17-8-18-52(62)68)34-45(33-39)73(43-11-3-1-4-12-43)57-29-25-37-24-28-48-58(30-26-38-23-27-47(57)59(37)60(38)48)74(44-13-5-2-6-14-44)46-35-41(63-53(69)19-9-20-54(63)70)32-42(36-46)64-55(71)21-10-22-56(64)72/h1-36H.

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

1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 984.99 g/mol, XLogP of 19.30, 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-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58322348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).