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

C136H96F8N4 — CID 157352298

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

1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine (PubChem CID 157352298) has the molecular formula C136H96F8N4 and a molecular weight of 1938.28 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine
• PubChem CID: 157352298
• Molecular Formula: C136H96F8N4
• Molecular Weight: 1938.28 g/mol
• Exact Mass: 1936.75
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine
• SMILES: Cc1ccccc1-c1cc(-c2ccccc2C)cc(N(c2cc(F)cc(F)c2)c2ccc3ccc4c(N(c5cc(F)cc(F)c5)c5cc(-c6ccccc6C)cc(-c6ccccc6C)c5)ccc5ccc2c3c54)c1.Cc1ccccc1-c1cc(-c2ccccc2C)cc(N(c2ccc(F)cc2F)c2ccc3ccc4c(N(c5cc(-c6ccccc6C)cc(-c6ccccc6C)c5)c5ccc(F)cc5F)ccc5ccc2c3c54)c1
• InChI: InChI=1S/2C68H48F4N2/c1-41-13-5-9-17-55(41)47-33-48(56-18-10-6-14-42(56)2)36-53(35-47)73(65-31-25-51(69)39-61(65)71)63-29-23-45-22-28-60-64(30-24-46-21-27-59(63)67(45)68(46)60)74(66-32-26-52(70)40-62(66)72)54-37-49(57-19-11-7-15-43(57)3)34-50(38-54)58-20-12-8-16-44(58)4;1-41-13-5-9-17-59(41)47-29-48(60-18-10-6-14-42(60)2)32-55(31-47)73(57-37-51(69)35-52(70)38-57)65-27-23-45-22-26-64-66(28-24-46-21-25-63(65)67(45)68(46)64)74(58-39-53(71)36-54(72)40-58)56-33-49(61-19-11-7-15-43(61)3)30-50(34-56)62-20-12-8-16-44(62)4/h2*5-40H,1-4H3
• InChIKey: BHRIAHCQQITUBA-UHFFFAOYSA-N
• XLogP: 39.96
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1938.28
LogP ≤ 5	39.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine (CID 157352298) is 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine is Cc1ccccc1-c1cc(-c2ccccc2C)cc(N(c2cc(F)cc(F)c2)c2ccc3ccc4c(N(c5cc(F)cc(F)c5)c5cc(-c6ccccc6C)cc(-c6ccccc6C)c5)ccc5ccc2c3c54)c1.Cc1ccccc1-c1cc(-c2ccccc2C)cc(N(c2ccc(F)cc2F)c2ccc3ccc4c(N(c5cc(-c6ccccc6C)cc(-c6ccccc6C)c5)c5ccc(F)cc5F)ccc5ccc2c3c54)c1.

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

The InChIKey is BHRIAHCQQITUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C68H48F4N2/c1-41-13-5-9-17-55(41)47-33-48(56-18-10-6-14-42(56)2)36-53(35-47)73(65-31-25-51(69)39-61(65)71)63-29-23-45-22-28-60-64(30-24-46-21-27-59(63)67(45)68(46)60)74(66-32-26-52(70)40-62(66)72)54-37-49(57-19-11-7-15-43(57)3)34-50(38-54)58-20-12-8-16-44(58)4;1-41-13-5-9-17-59(41)47-29-48(60-18-10-6-14-42(60)2)32-55(31-47)73(57-37-51(69)35-52(70)38-57)65-27-23-45-22-26-64-66(28-24-46-21-25-63(65)67(45)68(46)64)74(58-39-53(71)36-54(72)40-58)56-33-49(61-19-11-7-15-43(61)3)30-50(34-56)62-20-12-8-16-44(62)4/h2*5-40H,1-4H3.

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

1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine has a molecular weight of 1938.28 g/mol, XLogP of 39.96, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,4-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 157352298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).