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

C72H58F2N2 — CID 59357813

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

1-N,6-N-bis[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (PubChem CID 59357813) has the molecular formula C72H58F2N2 and a molecular weight of 999.33 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2,3-dimethylphenyl)-2-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[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• PubChem CID: 59357813
• Molecular Formula: C72H58F2N2
• Molecular Weight: 999.33 g/mol
• Exact Mass: 998.52
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cc(-c3cccc(C)c3C)cc(-c3cccc(C)c3C)c2F)c2ccc3ccc4c(N(c5cc(-c6cccc(C)c6C)cc(-c6cccc(C)c6C)c5F)c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C72H58F2N2/c1-43-19-15-27-57(47(43)5)53-39-63(59-29-17-21-45(3)49(59)7)71(73)67(41-53)75(55-23-11-9-12-24-55)65-37-33-51-32-36-62-66(38-34-52-31-35-61(65)69(51)70(52)62)76(56-25-13-10-14-26-56)68-42-54(58-28-16-20-44(2)48(58)6)40-64(72(68)74)60-30-18-22-46(4)50(60)8/h9-42H,1-8H3/i9D,10D,11D,12D,13D,14D,23D,24D,25D,26D
• InChIKey: KDGATIMHSUJGKW-LVQNGPJTSA-N
• XLogP: 20.94
• 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	999.33
LogP ≤ 5	20.94
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[3,5-bis(2,3-dimethylphenyl)-2-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[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (CID 59357813) is 1-N,6-N-bis[3,5-bis(2,3-dimethylphenyl)-2-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[3,5-bis(2,3-dimethylphenyl)-2-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[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is [2H]c1c([2H])c([2H])c(N(c2cc(-c3cccc(C)c3C)cc(-c3cccc(C)c3C)c2F)c2ccc3ccc4c(N(c5cc(-c6cccc(C)c6C)cc(-c6cccc(C)c6C)c5F)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[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The InChIKey is KDGATIMHSUJGKW-LVQNGPJTSA-N. The full InChI is InChI=1S/C72H58F2N2/c1-43-19-15-27-57(47(43)5)53-39-63(59-29-17-21-45(3)49(59)7)71(73)67(41-53)75(55-23-11-9-12-24-55)65-37-33-51-32-36-62-66(38-34-52-31-35-61(65)69(51)70(52)62)76(56-25-13-10-14-26-56)68-42-54(58-28-16-20-44(2)48(58)6)40-64(72(68)74)60-30-18-22-46(4)50(60)8/h9-42H,1-8H3/i9D,10D,11D,12D,13D,14D,23D,24D,25D,26D.

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

1-N,6-N-bis[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine has a molecular weight of 999.33 g/mol, XLogP of 20.94, 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[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59357813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).