1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile

C138H90F12N6 — CID 159895678

About 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile

1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile (PubChem CID 159895678) has the molecular formula C138H90F12N6 and a molecular weight of 2060.26 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile
• PubChem CID: 159895678
• Molecular Formula: C138H90F12N6
• Molecular Weight: 2060.26 g/mol
• Exact Mass: 2058.70
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile
• SMILES: Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)cc(N(c2ccccc2C#N)c2ccc3ccc4c(N(c5cc(-c6c(C)cccc6C)cc(-c6c(C)cccc6C)c5)c5ccccc5C#N)ccc5ccc2c3c54)c1.Fc1cc(F)cc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5cc(F)cc(F)c5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C74H58N4.C64H32F12N2/c1-45-17-13-18-46(2)69(45)57-37-58(70-47(3)19-14-20-48(70)4)40-61(39-57)77(65-27-11-9-25-55(65)43-75)67-35-31-53-30-34-64-68(36-32-54-29-33-63(67)73(53)74(54)64)78(66-28-12-10-26-56(66)44-76)62-41-59(71-49(5)21-15-22-50(71)6)38-60(42-62)72-51(7)23-16-24-52(72)8;65-39-27-40(66)30-45(29-39)77(43-23-35(61-49(69)5-1-6-50(61)70)21-36(24-43)62-51(71)7-2-8-52(62)72)57-19-15-33-14-18-48-58(20-16-34-13-17-47(57)59(33)60(34)48)78(46-31-41(67)28-42(68)32-46)44-25-37(63-53(73)9-3-10-54(63)74)22-38(26-44)64-55(75)11-4-12-56(64)76/h9-42H,1-8H3;1-32H
• InChIKey: NVHURZYKHRFJMZ-UHFFFAOYSA-N
• XLogP: 40.26
• TPSA: 60.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2060.26
LogP ≤ 5	40.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile?

The IUPAC name of 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile (CID 159895678) is 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile.

What is the SMILES notation for 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile is Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)cc(N(c2ccccc2C#N)c2ccc3ccc4c(N(c5cc(-c6c(C)cccc6C)cc(-c6c(C)cccc6C)c5)c5ccccc5C#N)ccc5ccc2c3c54)c1.Fc1cc(F)cc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5cc(F)cc(F)c5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)c1.

What is the InChIKey of 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile?

The InChIKey is NVHURZYKHRFJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58N4.C64H32F12N2/c1-45-17-13-18-46(2)69(45)57-37-58(70-47(3)19-14-20-48(70)4)40-61(39-57)77(65-27-11-9-25-55(65)43-75)67-35-31-53-30-34-64-68(36-32-54-29-33-63(67)73(53)74(54)64)78(66-28-12-10-26-56(66)44-76)62-41-59(71-49(5)21-15-22-50(71)6)38-60(42-62)72-51(7)23-16-24-52(72)8;65-39-27-40(66)30-45(29-39)77(43-23-35(61-49(69)5-1-6-50(61)70)21-36(24-43)62-51(71)7-2-8-52(62)72)57-19-15-33-14-18-48-58(20-16-34-13-17-47(57)59(33)60(34)48)78(46-31-41(67)28-42(68)32-46)44-25-37(63-53(73)9-3-10-54(63)74)22-38(26-44)64-55(75)11-4-12-56(64)76/h9-42H,1-8H3;1-32H.

What are the key properties of 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile?

1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile has a molecular weight of 2060.26 g/mol, XLogP of 40.26, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(3,5-difluorophenyl)pyrene-1,6-diamine;2-[N-[6-(N-[3,5-bis(2,6-dimethylphenyl)phenyl]-2-cyanoanilino)pyren-1-yl]-3,5-bis(2,6-dimethylphenyl)anilino]benzonitrile is sourced from PubChem (CID 159895678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).