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

C66H40F8N2 — CID 58322198

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

1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine (PubChem CID 58322198) has the molecular formula C66H40F8N2 and a molecular weight of 1013.04 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322198
• Molecular Formula: C66H40F8N2
• Molecular Weight: 1013.04 g/mol
• Exact Mass: 1012.31
• IUPAC Name: 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2cc(-c3cc(F)cc(F)c3)cc(-c3cc(F)cc(F)c3)c2)c2ccc3ccc4c(N(c5ccc(C)cc5)c5cc(-c6cc(F)cc(F)c6)cc(-c6cc(F)cc(F)c6)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C66H40F8N2/c1-37-3-11-57(12-4-37)75(59-29-41(45-21-49(67)33-50(68)22-45)19-42(30-59)46-23-51(69)34-52(70)24-46)63-17-9-39-8-16-62-64(18-10-40-7-15-61(63)65(39)66(40)62)76(58-13-5-38(2)6-14-58)60-31-43(47-25-53(71)35-54(72)26-47)20-44(32-60)48-27-55(73)36-56(74)28-48/h3-36H,1-2H3
• InChIKey: ZPTLIDPOVWYOSL-UHFFFAOYSA-N
• XLogP: 19.92
• 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	1013.04
LogP ≤ 5	19.92
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-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine (CID 58322198) is 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine is Cc1ccc(N(c2cc(-c3cc(F)cc(F)c3)cc(-c3cc(F)cc(F)c3)c2)c2ccc3ccc4c(N(c5ccc(C)cc5)c5cc(-c6cc(F)cc(F)c6)cc(-c6cc(F)cc(F)c6)c5)ccc5ccc2c3c54)cc1.

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

The InChIKey is ZPTLIDPOVWYOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40F8N2/c1-37-3-11-57(12-4-37)75(59-29-41(45-21-49(67)33-50(68)22-45)19-42(30-59)46-23-51(69)34-52(70)24-46)63-17-9-39-8-16-62-64(18-10-40-7-15-61(63)65(39)66(40)62)76(58-13-5-38(2)6-14-58)60-31-43(47-25-53(71)35-54(72)26-47)20-44(32-60)48-27-55(73)36-56(74)28-48/h3-36H,1-2H3.

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

1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine has a molecular weight of 1013.04 g/mol, XLogP of 19.92, 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-difluorophenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).