1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C64H40F4N2 — CID 58099310

About 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58099310) has the molecular formula C64H40F4N2 and a molecular weight of 913.03 g/mol. Its IUPAC name is 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 58099310
• Molecular Formula: C64H40F4N2
• Molecular Weight: 913.03 g/mol
• Exact Mass: 912.31
• IUPAC Name: 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Fc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccc(-c7ccccc7)cc6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C64H40F4N2/c65-55-39-61(57(67)37-53(55)45-25-21-43(22-26-45)41-13-5-1-6-14-41)69(49-17-9-3-10-18-49)59-35-31-47-30-34-52-60(36-32-48-29-33-51(59)63(47)64(48)52)70(50-19-11-4-12-20-50)62-40-56(66)54(38-58(62)68)46-27-23-44(24-28-46)42-15-7-2-8-16-42/h1-40H
• InChIKey: DVYMYKGUYUGUSF-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	18.75
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[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58099310) is 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccc(-c7ccccc7)cc6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is DVYMYKGUYUGUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40F4N2/c65-55-39-61(57(67)37-53(55)45-25-21-43(22-26-45)41-13-5-1-6-14-41)69(49-17-9-3-10-18-49)59-35-31-47-30-34-52-60(36-32-48-29-33-51(59)63(47)64(48)52)70(50-19-11-4-12-20-50)62-40-56(66)54(38-58(62)68)46-27-23-44(24-28-46)42-15-7-2-8-16-42/h1-40H.

What are the key properties of 1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 913.03 g/mol, XLogP of 18.75, 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[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58099310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).