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

C136H96F8N4 — CID 157227622

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

1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine (PubChem CID 157227622) 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(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-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(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine
• PubChem CID: 157227622
• Molecular Formula: C136H96F8N4
• Molecular Weight: 1938.28 g/mol
• Exact Mass: 1936.75
• IUPAC Name: 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(-c2cc(-c3cccc(C)c3)cc(N(c3cc(F)ccc3F)c3ccc4ccc5c(N(c6cc(-c7cccc(C)c7)cc(-c7cccc(C)c7)c6)c6cc(F)ccc6F)ccc6ccc3c4c65)c2)c1.Cc1cccc(-c2cc(-c3cccc(C)c3)cc(N(c3cccc(F)c3F)c3ccc4ccc5c(N(c6cc(-c7cccc(C)c7)cc(-c7cccc(C)c7)c6)c6cccc(F)c6F)ccc6ccc3c4c65)c2)c1
• InChI: InChI=1S/2C68H48F4N2/c1-41-11-5-15-47(31-41)51-35-52(48-16-6-12-42(2)32-48)38-55(37-51)73(63-21-9-19-59(69)67(63)71)61-29-25-45-24-28-58-62(30-26-46-23-27-57(61)65(45)66(46)58)74(64-22-10-20-60(70)68(64)72)56-39-53(49-17-7-13-43(3)33-49)36-54(40-56)50-18-8-14-44(4)34-50;1-41-9-5-13-47(29-41)51-33-52(48-14-6-10-42(2)30-48)36-57(35-51)73(65-39-55(69)21-25-61(65)71)63-27-19-45-18-24-60-64(28-20-46-17-23-59(63)67(45)68(46)60)74(66-40-56(70)22-26-62(66)72)58-37-53(49-15-7-11-43(3)31-49)34-54(38-58)50-16-8-12-44(4)32-50/h2*5-40H,1-4H3
• InChIKey: ATSIXRTYSQPCCS-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(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-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(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine (CID 157227622) is 1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-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(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-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(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine is Cc1cccc(-c2cc(-c3cccc(C)c3)cc(N(c3cc(F)ccc3F)c3ccc4ccc5c(N(c6cc(-c7cccc(C)c7)cc(-c7cccc(C)c7)c6)c6cc(F)ccc6F)ccc6ccc3c4c65)c2)c1.Cc1cccc(-c2cc(-c3cccc(C)c3)cc(N(c3cccc(F)c3F)c3ccc4ccc5c(N(c6cc(-c7cccc(C)c7)cc(-c7cccc(C)c7)c6)c6cccc(F)c6F)ccc6ccc3c4c65)c2)c1.

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

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

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

1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,5-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(3-methylphenyl)phenyl]-1-N,6-N-bis(2,3-difluorophenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(3-methylphenyl)phenyl]-1-N,6-N-bis(2,5-difluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 157227622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).