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

C42H26F6N2 — CID 59222073

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

1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (PubChem CID 59222073) has the molecular formula C42H26F6N2 and a molecular weight of 682.73 g/mol. Its IUPAC name is 1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
• PubChem CID: 59222073
• Molecular Formula: C42H26F6N2
• Molecular Weight: 682.73 g/mol
• Exact Mass: 682.26
• IUPAC Name: 1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc(C(F)(F)F)cc2)c2ccc3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C42H26F6N2/c43-41(44,45)29-15-19-33(20-16-29)49(31-7-3-1-4-8-31)37-25-13-27-12-24-36-38(26-14-28-11-23-35(37)39(27)40(28)36)50(32-9-5-2-6-10-32)34-21-17-30(18-22-34)42(46,47)48/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
• InChIKey: FAOQOZQAPUTECP-LHNTUAQVSA-N
• XLogP: 13.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.73
LogP ≤ 5	13.56
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(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (CID 59222073) is 1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is [2H]c1c([2H])c([2H])c(N(c2ccc(C(F)(F)F)cc2)c2ccc3ccc4c(N(c5ccc(C(F)(F)F)cc5)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(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?

The InChIKey is FAOQOZQAPUTECP-LHNTUAQVSA-N. The full InChI is InChI=1S/C42H26F6N2/c43-41(44,45)29-15-19-33(20-16-29)49(31-7-3-1-4-8-31)37-25-13-27-12-24-36-38(26-14-28-11-23-35(37)39(27)40(28)36)50(32-9-5-2-6-10-32)34-21-17-30(18-22-34)42(46,47)48/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D.

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

1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine has a molecular weight of 682.73 g/mol, XLogP of 13.56, 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(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 59222073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).