1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine

C64H41F3N2 — CID 90264158

About 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine

1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine (PubChem CID 90264158) has the molecular formula C64H41F3N2 and a molecular weight of 895.04 g/mol. Its IUPAC name is 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine
• PubChem CID: 90264158
• Molecular Formula: C64H41F3N2
• Molecular Weight: 895.04 g/mol
• Exact Mass: 894.32
• IUPAC Name: 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine
• SMILES: Fc1ccccc1N(c1c(F)cc(-c2ccccc2)cc1-c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43
• InChI: InChI=1S/C64H41F3N2/c65-55-28-16-17-29-60(55)69(64-54(45-24-12-4-13-25-45)39-49(41-57(64)67)43-20-8-2-9-21-43)59-37-33-47-30-34-51-58(36-32-46-31-35-52(59)62(47)61(46)51)68(50-26-14-5-15-27-50)63-53(44-22-10-3-11-23-44)38-48(40-56(63)66)42-18-6-1-7-19-42/h1-41H
• InChIKey: WTVKVLYZSJGKOD-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.04
LogP ≤ 5	18.61
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-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine (CID 90264158) is 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine is Fc1ccccc1N(c1c(F)cc(-c2ccccc2)cc1-c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.

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

The InChIKey is WTVKVLYZSJGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41F3N2/c65-55-28-16-17-29-60(55)69(64-54(45-24-12-4-13-25-45)39-49(41-57(64)67)43-20-8-2-9-21-43)59-37-33-47-30-34-51-58(36-32-46-31-35-52(59)62(47)61(46)51)68(50-26-14-5-15-27-50)63-53(44-22-10-3-11-23-44)38-48(40-56(63)66)42-18-6-1-7-19-42/h1-41H.

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

1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine has a molecular weight of 895.04 g/mol, XLogP of 18.61, 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-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine is sourced from PubChem (CID 90264158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).