1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C52H34F2N2 — CID 88598762

About 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 88598762) has the molecular formula C52H34F2N2 and a molecular weight of 724.85 g/mol. Its IUPAC name is 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 88598762
• Molecular Formula: C52H34F2N2
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.27
• IUPAC Name: 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Fc1cccc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cccc4-c4ccccc4)ccc4ccc1c2c43
• InChI: InChI=1S/C52H34F2N2/c53-45-25-13-23-41(35-15-5-1-6-16-35)51(45)55(39-19-9-3-10-20-39)47-33-29-37-28-32-44-48(34-30-38-27-31-43(47)49(37)50(38)44)56(40-21-11-4-12-22-40)52-42(24-14-26-46(52)54)36-17-7-2-8-18-36/h1-34H
• InChIKey: OVGLKKKOXDKTON-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	15.14
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-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 88598762) is 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cccc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cccc4-c4ccccc4)ccc4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is OVGLKKKOXDKTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34F2N2/c53-45-25-13-23-41(35-15-5-1-6-16-35)51(45)55(39-19-9-3-10-20-39)47-33-29-37-28-32-44-48(34-30-38-27-31-43(47)49(37)50(38)44)56(40-21-11-4-12-22-40)52-42(24-14-26-46(52)54)36-17-7-2-8-18-36/h1-34H.

What are the key properties of 1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 724.85 g/mol, XLogP of 15.14, 8 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-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 88598762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).