1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine

C68H48F4N2 — CID 58322309

About 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine (PubChem CID 58322309) has the molecular formula C68H48F4N2 and a molecular weight of 969.14 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine
• PubChem CID: 58322309
• Molecular Formula: C68H48F4N2
• Molecular Weight: 969.14 g/mol
• Exact Mass: 968.38
• IUPAC Name: 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(N(c3cc(F)ccc3F)c3ccc4ccc5c(N(c6cc(-c7ccc(C)cc7)cc(-c7ccc(C)cc7)c6)c6cc(F)ccc6F)ccc6ccc3c4c65)c2)cc1
• InChI: InChI=1S/C68H48F4N2/c1-41-5-13-45(14-6-41)51-33-52(46-15-7-42(2)8-16-46)36-57(35-51)73(65-39-55(69)25-29-61(65)71)63-31-23-49-22-28-60-64(32-24-50-21-27-59(63)67(49)68(50)60)74(66-40-56(70)26-30-62(66)72)58-37-53(47-17-9-43(3)10-18-47)34-54(38-58)48-19-11-44(4)12-20-48/h5-40H,1-4H3
• InChIKey: WOTJERVDMDOXGR-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.14
LogP ≤ 5	19.98
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(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine (CID 58322309) is 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(N(c3cc(F)ccc3F)c3ccc4ccc5c(N(c6cc(-c7ccc(C)cc7)cc(-c7ccc(C)cc7)c6)c6cc(F)ccc6F)ccc6ccc3c4c65)c2)cc1.

What is the InChIKey of 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine?

The InChIKey is WOTJERVDMDOXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48F4N2/c1-41-5-13-45(14-6-41)51-33-52(46-15-7-42(2)8-16-46)36-57(35-51)73(65-39-55(69)25-29-61(65)71)63-31-23-49-22-28-60-64(32-24-50-21-27-59(63)67(49)68(50)60)74(66-40-56(70)26-30-62(66)72)58-37-53(47-17-9-43(3)10-18-47)34-54(38-58)48-19-11-44(4)12-20-48/h5-40H,1-4H3.

What are the key properties of 1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine?

1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine has a molecular weight of 969.14 g/mol, XLogP of 19.98, 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(4-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).