1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine

C40H26F2N2 — CID 59222089

About 1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine

1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (PubChem CID 59222089) has the molecular formula C40H26F2N2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• PubChem CID: 59222089
• Molecular Formula: C40H26F2N2
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.27
• IUPAC Name: 1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cccc(F)c2)c2ccc3ccc4c(N(c5cccc(F)c5)c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C40H26F2N2/c41-29-9-7-15-33(25-29)43(31-11-3-1-4-12-31)37-23-19-27-18-22-36-38(24-20-28-17-21-35(37)39(27)40(28)36)44(32-13-5-2-6-14-32)34-16-8-10-30(42)26-34/h1-26H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D
• InChIKey: IQPHRYJIXQWEHT-IGSHGBDJSA-N
• XLogP: 11.80
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	11.80
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(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (CID 59222089) is 1-N,6-N-bis(3-fluorophenyl)-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(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is [2H]c1c([2H])c([2H])c(N(c2cccc(F)c2)c2ccc3ccc4c(N(c5cccc(F)c5)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(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The InChIKey is IQPHRYJIXQWEHT-IGSHGBDJSA-N. The full InChI is InChI=1S/C40H26F2N2/c41-29-9-7-15-33(25-29)43(31-11-3-1-4-12-31)37-23-19-27-18-22-36-38(24-20-28-17-21-35(37)39(27)40(28)36)44(32-13-5-2-6-14-32)34-16-8-10-30(42)26-34/h1-26H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D.

What are the key properties of 1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine has a molecular weight of 582.72 g/mol, XLogP of 11.80, 6 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(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59222089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).