1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine

C72H46F2N2 — CID 59357780

About 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine

1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine (PubChem CID 59357780) has the molecular formula C72H46F2N2 and a molecular weight of 997.29 g/mol. Its IUPAC name is 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine.

Molecular Properties

• Compound Name: 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine
• PubChem CID: 59357780
• Molecular Formula: C72H46F2N2
• Molecular Weight: 997.29 g/mol
• Exact Mass: 996.49
• IUPAC Name: 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc4ccccc4c3)c3cc4ccc(N(c5ccc6ccccc6c5)c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5ccc6cccc3c6c45)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
• InChI: InChI=1S/C72H46F2N2/c73-65-44-57(47-18-5-1-6-19-47)42-63(51-24-9-3-10-25-51)71(65)75(59-36-32-49-22-13-15-28-54(49)40-59)67-39-35-56-46-68(61-31-17-30-53-34-38-62(67)70(56)69(53)61)76(60-37-33-50-23-14-16-29-55(50)41-60)72-64(52-26-11-4-12-27-52)43-58(45-66(72)74)48-20-7-2-8-21-48/h1-46H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,18D,19D,20D,21D,24D,25D,26D,27D
• InChIKey: AWPVGRODJLWBCK-ICBJIIHYSA-N
• XLogP: 20.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.29
LogP ≤ 5	20.78
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,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine?

The IUPAC name of 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine (CID 59357780) is 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine.

What is the SMILES notation for 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine?

The canonical SMILES for 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine is [2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc4ccccc4c3)c3cc4ccc(N(c5ccc6ccccc6c5)c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5ccc6cccc3c6c45)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].

What is the InChIKey of 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine?

The InChIKey is AWPVGRODJLWBCK-ICBJIIHYSA-N. The full InChI is InChI=1S/C72H46F2N2/c73-65-44-57(47-18-5-1-6-19-47)42-63(51-24-9-3-10-25-51)71(65)75(59-36-32-49-22-13-15-28-54(49)40-59)67-39-35-56-46-68(61-31-17-30-53-34-38-62(67)70(56)69(53)61)76(60-37-33-50-23-14-16-29-55(50)41-60)72-64(52-26-11-4-12-27-52)43-58(45-66(72)74)48-20-7-2-8-21-48/h1-46H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,18D,19D,20D,21D,24D,25D,26D,27D.

What are the key properties of 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine?

1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine has a molecular weight of 997.29 g/mol, XLogP of 20.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine is sourced from PubChem (CID 59357780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).