1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine

C88H78F2N2 — CID 59357909

About 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine

1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine (PubChem CID 59357909) has the molecular formula C88H78F2N2 and a molecular weight of 1201.60 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
• PubChem CID: 59357909
• Molecular Formula: C88H78F2N2
• Molecular Weight: 1201.60 g/mol
• Exact Mass: 1200.61
• IUPAC Name: 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
• SMILES: CC(C)(C)c1ccc(-c2cc(F)c(N(c3cccc4ccccc34)c3ccc4ccc5c(N(c6c(F)cc(-c7ccc(C(C)(C)C)cc7)cc6-c6ccc(C(C)(C)C)cc6)c6cccc7ccccc67)ccc6ccc3c4c65)c(-c3ccc(C(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C88H78F2N2/c1-85(2,3)65-39-27-55(28-40-65)63-51-73(59-31-43-67(44-32-59)87(7,8)9)83(75(89)53-63)91(77-25-17-21-57-19-13-15-23-69(57)77)79-49-37-61-36-48-72-80(50-38-62-35-47-71(79)81(61)82(62)72)92(78-26-18-22-58-20-14-16-24-70(58)78)84-74(60-33-45-68(46-34-60)88(10,11)12)52-64(54-76(84)90)56-29-41-66(42-30-56)86(4,5)6/h13-54H,1-12H3
• InChIKey: VELIXIKRCNVIMT-UHFFFAOYSA-N
• XLogP: 25.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.60
LogP ≤ 5	25.97
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[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine (CID 59357909) is 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine is CC(C)(C)c1ccc(-c2cc(F)c(N(c3cccc4ccccc34)c3ccc4ccc5c(N(c6c(F)cc(-c7ccc(C(C)(C)C)cc7)cc6-c6ccc(C(C)(C)C)cc6)c6cccc7ccccc67)ccc6ccc3c4c65)c(-c3ccc(C(C)(C)C)cc3)c2)cc1.

What is the InChIKey of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?

The InChIKey is VELIXIKRCNVIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H78F2N2/c1-85(2,3)65-39-27-55(28-40-65)63-51-73(59-31-43-67(44-32-59)87(7,8)9)83(75(89)53-63)91(77-25-17-21-57-19-13-15-23-69(57)77)79-49-37-61-36-48-72-80(50-38-62-35-47-71(79)81(61)82(62)72)92(78-26-18-22-58-20-14-16-24-70(58)78)84-74(60-33-45-68(46-34-60)88(10,11)12)52-64(54-76(84)90)56-29-41-66(42-30-56)86(4,5)6/h13-54H,1-12H3.

What are the key properties of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?

1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine has a molecular weight of 1201.60 g/mol, XLogP of 25.97, 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[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine is sourced from PubChem (CID 59357909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).