1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C60H36F4N2 — CID 58099474

About 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 58099474) has the molecular formula C60H36F4N2 and a molecular weight of 860.95 g/mol. Its IUPAC name is 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 58099474
• Molecular Formula: C60H36F4N2
• Molecular Weight: 860.95 g/mol
• Exact Mass: 860.28
• IUPAC Name: 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Fc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccc7ccccc7c6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccc2ccccc2c1
• InChI: InChI=1S/C60H36F4N2/c61-51-35-57(53(63)33-49(51)43-21-19-37-11-7-9-13-41(37)31-43)65(45-15-3-1-4-16-45)55-29-25-39-24-28-48-56(30-26-40-23-27-47(55)59(39)60(40)48)66(46-17-5-2-6-18-46)58-36-52(62)50(34-54(58)64)44-22-20-38-12-8-10-14-42(38)32-44/h1-36H
• InChIKey: KGXIEWVQDDYUGI-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.95
LogP ≤ 5	17.72
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-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 58099474) is 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccc7ccccc7c6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccc2ccccc2c1.

What is the InChIKey of 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is KGXIEWVQDDYUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F4N2/c61-51-35-57(53(63)33-49(51)43-21-19-37-11-7-9-13-41(37)31-43)65(45-15-3-1-4-16-45)55-29-25-39-24-28-48-56(30-26-40-23-27-47(55)59(39)60(40)48)66(46-17-5-2-6-18-46)58-36-52(62)50(34-54(58)64)44-22-20-38-12-8-10-14-42(38)32-44/h1-36H.

What are the key properties of 1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 860.95 g/mol, XLogP of 17.72, 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(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 58099474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).