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

C72H58F2N2 — CID 58322330

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

1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine (PubChem CID 58322330) has the molecular formula C72H58F2N2 and a molecular weight of 989.27 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
• PubChem CID: 58322330
• Molecular Formula: C72H58F2N2
• Molecular Weight: 989.27 g/mol
• Exact Mass: 988.46
• IUPAC Name: 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
• SMILES: Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(N(c3ccc(F)cc3)c3ccc4ccc5c(N(c6ccc(F)cc6)c6cc(-c7cc(C)cc(C)c7)cc(-c7cc(C)cc(C)c7)c6)ccc6ccc3c4c65)c2)c1
• InChI: InChI=1S/C72H58F2N2/c1-43-25-44(2)30-53(29-43)57-37-58(54-31-45(3)26-46(4)32-54)40-65(39-57)75(63-17-13-61(73)14-18-63)69-23-11-51-10-22-68-70(24-12-52-9-21-67(69)71(51)72(52)68)76(64-19-15-62(74)16-20-64)66-41-59(55-33-47(5)27-48(6)34-55)38-60(42-66)56-35-49(7)28-50(8)36-56/h9-42H,1-8H3
• InChIKey: FLNKSVOZHIVHTI-UHFFFAOYSA-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	989.27
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(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine (CID 58322330) is 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine is Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(N(c3ccc(F)cc3)c3ccc4ccc5c(N(c6ccc(F)cc6)c6cc(-c7cc(C)cc(C)c7)cc(-c7cc(C)cc(C)c7)c6)ccc6ccc3c4c65)c2)c1.

What is the InChIKey of 1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine?

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

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

1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine has a molecular weight of 989.27 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(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).