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

C64H38F6N2 — CID 58322295

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

1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine (PubChem CID 58322295) has the molecular formula C64H38F6N2 and a molecular weight of 949.01 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine
• PubChem CID: 58322295
• Molecular Formula: C64H38F6N2
• Molecular Weight: 949.01 g/mol
• Exact Mass: 948.29
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine
• SMILES: Fc1cccc(N(c2cc(-c3ccccc3F)cc(-c3ccccc3F)c2)c2ccc3ccc4c(N(c5cccc(F)c5)c5cc(-c6ccccc6F)cc(-c6ccccc6F)c5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C64H38F6N2/c65-45-11-9-13-47(37-45)71(49-33-41(51-15-1-5-19-57(51)67)31-42(34-49)52-16-2-6-20-58(52)68)61-29-25-39-24-28-56-62(30-26-40-23-27-55(61)63(39)64(40)56)72(48-14-10-12-46(66)38-48)50-35-43(53-17-3-7-21-59(53)69)32-44(36-50)54-18-4-8-22-60(54)70/h1-38H
• InChIKey: FXTBRSWBFHABBQ-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.01
LogP ≤ 5	19.03
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-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine (CID 58322295) is 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine is Fc1cccc(N(c2cc(-c3ccccc3F)cc(-c3ccccc3F)c2)c2ccc3ccc4c(N(c5cccc(F)c5)c5cc(-c6ccccc6F)cc(-c6ccccc6F)c5)ccc5ccc2c3c54)c1.

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

The InChIKey is FXTBRSWBFHABBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38F6N2/c65-45-11-9-13-47(37-45)71(49-33-41(51-15-1-5-19-57(51)67)31-42(34-49)52-16-2-6-20-58(52)68)61-29-25-39-24-28-56-62(30-26-40-23-27-55(61)63(39)64(40)56)72(48-14-10-12-46(66)38-48)50-35-43(53-17-3-7-21-59(53)69)32-44(36-50)54-18-4-8-22-60(54)70/h1-38H.

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

1-N,6-N-bis[3,5-bis(2-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine has a molecular weight of 949.01 g/mol, XLogP of 19.03, 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-fluorophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).