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

C68H50F2N2 — CID 59358131

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

1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (PubChem CID 59358131) has the molecular formula C68H50F2N2 and a molecular weight of 943.22 g/mol. Its IUPAC name is 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• PubChem CID: 59358131
• Molecular Formula: C68H50F2N2
• Molecular Weight: 943.22 g/mol
• Exact Mass: 942.46
• IUPAC Name: 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2F)c2ccc3ccc4c(N(c5cc(-c6ccc(C)cc6)c(-c6ccc(C)cc6)cc5F)c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C68H50F2N2/c1-43-15-23-47(24-16-43)57-39-61(69)65(41-59(57)49-27-19-45(3)20-28-49)71(53-11-7-5-8-12-53)63-37-33-51-32-36-56-64(38-34-52-31-35-55(63)67(51)68(52)56)72(54-13-9-6-10-14-54)66-42-60(50-29-21-46(4)22-30-50)58(40-62(66)70)48-25-17-44(2)18-26-48/h5-42H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D
• InChIKey: CDUHGNMCABSLKM-FBOMCFBCSA-N
• XLogP: 19.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.22
LogP ≤ 5	19.70
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-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (CID 59358131) is 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is [2H]c1c([2H])c([2H])c(N(c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2F)c2ccc3ccc4c(N(c5cc(-c6ccc(C)cc6)c(-c6ccc(C)cc6)cc5F)c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc5ccc2c3c54)c([2H])c1[2H].

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

The InChIKey is CDUHGNMCABSLKM-FBOMCFBCSA-N. The full InChI is InChI=1S/C68H50F2N2/c1-43-15-23-47(24-16-43)57-39-61(69)65(41-59(57)49-27-19-45(3)20-28-49)71(53-11-7-5-8-12-53)63-37-33-51-32-36-56-64(38-34-52-31-35-55(63)67(51)68(52)56)72(54-13-9-6-10-14-54)66-42-60(50-29-21-46(4)22-30-50)58(40-62(66)70)48-25-17-44(2)18-26-48/h5-42H,1-4H3/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D.

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

1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine has a molecular weight of 943.22 g/mol, XLogP of 19.70, 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-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59358131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).