1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine

C80H52F2N2 — CID 59357557

About 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine

1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine (PubChem CID 59357557) has the molecular formula C80H52F2N2 and a molecular weight of 1079.31 g/mol. Its IUPAC name is 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine
• PubChem CID: 59357557
• Molecular Formula: C80H52F2N2
• Molecular Weight: 1079.31 g/mol
• Exact Mass: 1078.41
• IUPAC Name: 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine
• SMILES: Fc1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(F)cc2)c2ccc(-c3cccc5ccccc35)cc2-c2cccc3ccccc23)C=C4)c2ccc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C80H52F2N2/c81-59-35-39-61(40-36-59)83(77-47-33-57(67-25-9-17-51-13-1-5-21-63(51)67)49-73(77)69-27-11-19-53-15-3-7-23-65(53)69)75-45-31-55-30-44-72-76(46-32-56-29-43-71(75)79(55)80(56)72)84(62-41-37-60(82)38-42-62)78-48-34-58(68-26-10-18-52-14-2-6-22-64(52)68)50-74(78)70-28-12-20-54-16-4-8-24-66(54)70/h1-50,75,80H
• InChIKey: BCHMQJZXDBWMKY-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.31
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine (CID 59357557) is 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine is Fc1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(F)cc2)c2ccc(-c3cccc5ccccc35)cc2-c2cccc3ccccc23)C=C4)c2ccc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)cc1.

What is the InChIKey of 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine?

The InChIKey is BCHMQJZXDBWMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52F2N2/c81-59-35-39-61(40-36-59)83(77-47-33-57(67-25-9-17-51-13-1-5-21-63(51)67)49-73(77)69-27-11-19-53-15-3-7-23-65(53)69)75-45-31-55-30-44-72-76(46-32-56-29-43-71(75)79(55)80(56)72)84(62-41-37-60(82)38-42-62)78-48-34-58(68-26-10-18-52-14-2-6-22-64(52)68)50-74(78)70-28-12-20-54-16-4-8-24-66(54)70/h1-50,75,80H.

What are the key properties of 1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine?

1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine has a molecular weight of 1079.31 g/mol, XLogP of 21.33, 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(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine is sourced from PubChem (CID 59357557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).