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

C80H74F2N2 — CID 59358108

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

1-N,6-N-bis[3,6-bis(2-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (PubChem CID 59358108) has the molecular formula C80H74F2N2 and a molecular weight of 1111.54 g/mol. Its IUPAC name is 1-N,6-N-bis[3,6-bis(2-tert-butylphenyl)-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[3,6-bis(2-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
• PubChem CID: 59358108
• Molecular Formula: C80H74F2N2
• Molecular Weight: 1111.54 g/mol
• Exact Mass: 1110.64
• IUPAC Name: 1-N,6-N-bis[3,6-bis(2-tert-butylphenyl)-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(c2c(-c3ccccc3C(C)(C)C)ccc(-c3ccccc3C(C)(C)C)c2F)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(-c6ccccc6C(C)(C)C)ccc(-c6ccccc6C(C)(C)C)c5F)ccc5ccc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C80H74F2N2/c1-77(2,3)65-35-23-19-31-55(65)59-45-47-61(57-33-21-25-37-67(57)79(7,8)9)75(73(59)81)83(53-27-15-13-16-28-53)69-49-41-51-40-44-64-70(50-42-52-39-43-63(69)71(51)72(52)64)84(54-29-17-14-18-30-54)76-62(58-34-22-26-38-68(58)80(10,11)12)48-46-60(74(76)82)56-32-20-24-36-66(56)78(4,5)6/h13-50H,1-12H3/i13D,14D,15D,16D,17D,18D,27D,28D,29D,30D
• InChIKey: HLADARMPQDPUDY-ANXXUQNCSA-N
• XLogP: 23.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.54
LogP ≤ 5	23.66
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[3,6-bis(2-tert-butylphenyl)-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[3,6-bis(2-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (CID 59358108) is 1-N,6-N-bis[3,6-bis(2-tert-butylphenyl)-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[3,6-bis(2-tert-butylphenyl)-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[3,6-bis(2-tert-butylphenyl)-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(c2c(-c3ccccc3C(C)(C)C)ccc(-c3ccccc3C(C)(C)C)c2F)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(-c6ccccc6C(C)(C)C)ccc(-c6ccccc6C(C)(C)C)c5F)ccc5ccc2c3c54)c([2H])c1[2H].

What is the InChIKey of 1-N,6-N-bis[3,6-bis(2-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?

The InChIKey is HLADARMPQDPUDY-ANXXUQNCSA-N. The full InChI is InChI=1S/C80H74F2N2/c1-77(2,3)65-35-23-19-31-55(65)59-45-47-61(57-33-21-25-37-67(57)79(7,8)9)75(73(59)81)83(53-27-15-13-16-28-53)69-49-41-51-40-44-64-70(50-42-52-39-43-63(69)71(51)72(52)64)84(54-29-17-14-18-30-54)76-62(58-34-22-26-38-68(58)80(10,11)12)48-46-60(74(76)82)56-32-20-24-36-66(56)78(4,5)6/h13-50H,1-12H3/i13D,14D,15D,16D,17D,18D,27D,28D,29D,30D.

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

1-N,6-N-bis[3,6-bis(2-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine has a molecular weight of 1111.54 g/mol, XLogP of 23.66, 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[3,6-bis(2-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59358108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).