1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile

C148H112F4N8 — CID 162052281

About 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile

1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile (PubChem CID 162052281) has the molecular formula C148H112F4N8 and a molecular weight of 2078.57 g/mol. Its IUPAC name is 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile
• PubChem CID: 162052281
• Molecular Formula: C148H112F4N8
• Molecular Weight: 2078.57 g/mol
• Exact Mass: 2076.89
• IUPAC Name: 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile
• SMILES: CC(C)(C)c1ccccc1-c1ccc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)ccc(-c6ccccc6C(C)(C)C)c5-c5ccccc5C(C)(C)C)ccc5ccc2c3c54)c1-c1ccccc1C(C)(C)C.[C-]#[N+]c1ccc(-c2ccc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)ccc(-c7ccc(C#N)cc7)c6-c6ccc(C#N)cc6)ccc6ccc3c4c65)c2-c2ccc([N+]#[C-])cc2)cc1
• InChI: InChI=1S/C80H74F2N2.C68H38F2N6/c1-77(2,3)63-35-23-19-31-55(63)57-45-47-67(81)75(73(57)59-33-21-25-37-65(59)79(7,8)9)83(53-27-15-13-16-28-53)69-49-41-51-40-44-62-70(50-42-52-39-43-61(69)71(51)72(52)62)84(54-29-17-14-18-30-54)76-68(82)48-46-58(56-32-20-24-36-64(56)78(4,5)6)74(76)60-34-22-26-38-66(60)80(10,11)12;1-73-51-29-21-46(22-30-51)56-36-38-60(70)68(66(56)50-23-31-52(74-2)32-24-50)76(54-11-7-4-8-12-54)62-40-28-48-25-33-57-61(39-27-47-26-34-58(62)64(48)63(47)57)75(53-9-5-3-6-10-53)67-59(69)37-35-55(45-17-13-43(41-71)14-18-45)65(67)49-19-15-44(42-72)16-20-49/h13-50H,1-12H3;3-40H
• InChIKey: YYRWZFHSANBPFI-UHFFFAOYSA-N
• XLogP: 42.97
• TPSA: 69.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2078.57
LogP ≤ 5	42.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile?

The IUPAC name of 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile (CID 162052281) is 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile.

What is the SMILES notation for 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile?

The canonical SMILES for 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile is CC(C)(C)c1ccccc1-c1ccc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)ccc(-c6ccccc6C(C)(C)C)c5-c5ccccc5C(C)(C)C)ccc5ccc2c3c54)c1-c1ccccc1C(C)(C)C.[C-]#[N+]c1ccc(-c2ccc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)ccc(-c7ccc(C#N)cc7)c6-c6ccc(C#N)cc6)ccc6ccc3c4c65)c2-c2ccc([N+]#[C-])cc2)cc1.

What is the InChIKey of 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile?

The InChIKey is YYRWZFHSANBPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74F2N2.C68H38F2N6/c1-77(2,3)63-35-23-19-31-55(63)57-45-47-67(81)75(73(57)59-33-21-25-37-65(59)79(7,8)9)83(53-27-15-13-16-28-53)69-49-41-51-40-44-62-70(50-42-52-39-43-61(69)71(51)72(52)62)84(54-29-17-14-18-30-54)76-68(82)48-46-58(56-32-20-24-36-64(56)78(4,5)6)74(76)60-34-22-26-38-66(60)80(10,11)12;1-73-51-29-21-46(22-30-51)56-36-38-60(70)68(66(56)50-23-31-52(74-2)32-24-50)76(54-11-7-4-8-12-54)62-40-28-48-25-33-57-61(39-27-47-26-34-58(62)64(48)63(47)57)75(53-9-5-3-6-10-53)67-59(69)37-35-55(45-17-13-43(41-71)14-18-45)65(67)49-19-15-44(42-72)16-20-49/h13-50H,1-12H3;3-40H.

What are the key properties of 1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile?

1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile has a molecular weight of 2078.57 g/mol, XLogP of 42.97, 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[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile is sourced from PubChem (CID 162052281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).