1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C80H74F2N2 — CID 59357808

About 1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59357808) has the molecular formula C80H74F2N2 and a molecular weight of 1101.48 g/mol. Its IUPAC name is 1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 59357808
• Molecular Formula: C80H74F2N2
• Molecular Weight: 1101.48 g/mol
• Exact Mass: 1100.58
• IUPAC Name: 1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: CC(C)(C)c1cccc(-c2ccc(-c3cccc(C(C)(C)C)c3)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(-c7cccc(C(C)(C)C)c7)ccc(-c7cccc(C(C)(C)C)c7)c6F)ccc6ccc3c4c65)c2F)c1
• InChI: InChI=1S/C80H74F2N2/c1-77(2,3)57-27-19-23-53(47-57)63-41-43-65(55-25-21-29-59(49-55)79(7,8)9)75(73(63)81)83(61-31-15-13-16-32-61)69-45-37-51-36-40-68-70(46-38-52-35-39-67(69)71(51)72(52)68)84(62-33-17-14-18-34-62)76-66(56-26-22-30-60(50-56)80(10,11)12)44-42-64(74(76)82)54-24-20-28-58(48-54)78(4,5)6/h13-50H,1-12H3
• InChIKey: MADCIERCENWBGK-UHFFFAOYSA-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	1101.48
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(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59357808) is 1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is CC(C)(C)c1cccc(-c2ccc(-c3cccc(C(C)(C)C)c3)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(-c7cccc(C(C)(C)C)c7)ccc(-c7cccc(C(C)(C)C)c7)c6F)ccc6ccc3c4c65)c2F)c1.

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

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

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

1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1101.48 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(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59357808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).