4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile

C124H92F8N8 — CID 158328562

IUPAC4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2cc(-c3ccc(C(C)(C)C)cc3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccc(C(C)(C)C)cc6)c(F)cc5F)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3cccc(C(C)(C)C)c3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6cccc(C(C)(C)C)c6)c(F)cc5F)ccc5ccc2c3c54)cc1
InChIInChI=1S/2C62H46F4N4/c1-61(2,3)42-18-10-38(11-19-42)49-32-57(53(65)34-51(49)63)69(45-24-8-37(36-67)9-25-45)55-30-16-40-15-29-48-56(31-17-41-14-28-47(55)59(40)60(41)48)70(46-26-22-44(68-7)23-27-46)58-33-50(52(64)35-54(58)66)39-12-20-43(21-13-39)62(4,5)6;1-61(2,3)42-12-8-10-40(30-42)49-32-57(53(65)34-51(49)63)69(45-22-14-37(36-67)15-23-45)55-28-18-38-17-27-48-56(29-19-39-16-26-47(55)59(38)60(39)48)70(46-24-20-44(68-7)21-25-46)58-33-50(52(64)35-54(58)66)41-11-9-13-43(31-41)62(4,5)6/h2*8-35H,1-6H3
InChIKeyGPSHXRRPFIJSIW-UHFFFAOYSA-N
MW1846.14 g/mol
LogP36.86
Rot. Bonds16

About 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile

4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile (PubChem CID 158328562) has the molecular formula C124H92F8N8 and a molecular weight of 1846.14 g/mol. Its IUPAC name is 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile
PubChem CID158328562
Molecular FormulaC124H92F8N8
Molecular Weight1846.14 g/mol
Exact Mass1844.73
IUPAC Name4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2cc(-c3ccc(C(C)(C)C)cc3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccc(C(C)(C)C)cc6)c(F)cc5F)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3cccc(C(C)(C)C)c3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6cccc(C(C)(C)C)c6)c(F)cc5F)ccc5ccc2c3c54)cc1
InChIInChI=1S/2C62H46F4N4/c1-61(2,3)42-18-10-38(11-19-42)49-32-57(53(65)34-51(49)63)69(45-24-8-37(36-67)9-25-45)55-30-16-40-15-29-48-56(31-17-41-14-28-47(55)59(40)60(41)48)70(46-26-22-44(68-7)23-27-46)58-33-50(52(64)35-54(58)66)39-12-20-43(21-13-39)62(4,5)6;1-61(2,3)42-12-8-10-40(30-42)49-32-57(53(65)34-51(49)63)69(45-22-14-37(36-67)15-23-45)55-28-18-38-17-27-48-56(29-19-39-16-26-47(55)59(38)60(39)48)70(46-24-20-44(68-7)21-25-46)58-33-50(52(64)35-54(58)66)41-11-9-13-43(31-41)62(4,5)6/h2*8-35H,1-6H3
InChIKeyGPSHXRRPFIJSIW-UHFFFAOYSA-N
XLogP36.86
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001846.14
LogP ≤ 536.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile with MolForge

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Related Compounds

4-[2-(3-tert-butylphenyl)-N-[6-(N-[2-(3-tert-butylphenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-4,6-difluoroanilino]benzonitrile;4-[2-(4-tert-butylphenyl)-N-[6-(N-[2-(4-tert-butylphenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-4,6-difluoroanilino]benzonitrile
CID 159267160
4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile
CID 159799525
4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
CID 59357839
1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile
CID 157240037
4-[N-[6-(N-[2,4-difluoro-5-(4-phenylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-phenylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(2-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(2-trimethylsilylphenyl)anilino]benzonitrile
CID 159971271
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile
CID 88985196
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile
CID 88985060
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile
CID 88985213
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine;4-[N-[6-(N-[3,5-bis(2,6-difluorophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-3,5-bis(2,6-difluorophenyl)anilino]benzonitrile
CID 158076166
3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile
CID 159953318
4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile
CID 58099514
3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 58099480

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile?
The IUPAC name of 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile (CID 158328562) is 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile.
What is the SMILES notation for 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile?
The canonical SMILES for 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile is [C-]#[N+]c1ccc(N(c2cc(-c3ccc(C(C)(C)C)cc3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccc(C(C)(C)C)cc6)c(F)cc5F)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3cccc(C(C)(C)C)c3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6cccc(C(C)(C)C)c6)c(F)cc5F)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile?
The InChIKey is GPSHXRRPFIJSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C62H46F4N4/c1-61(2,3)42-18-10-38(11-19-42)49-32-57(53(65)34-51(49)63)69(45-24-8-37(36-67)9-25-45)55-30-16-40-15-29-48-56(31-17-41-14-28-47(55)59(40)60(41)48)70(46-26-22-44(68-7)23-27-46)58-33-50(52(64)35-54(58)66)39-12-20-43(21-13-39)62(4,5)6;1-61(2,3)42-12-8-10-40(30-42)49-32-57(53(65)34-51(49)63)69(45-22-14-37(36-67)15-23-45)55-28-18-38-17-27-48-56(29-19-39-16-26-47(55)59(38)60(39)48)70(46-24-20-44(68-7)21-25-46)58-33-50(52(64)35-54(58)66)41-11-9-13-43(31-41)62(4,5)6/h2*8-35H,1-6H3.
What are the key properties of 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile?
4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile has a molecular weight of 1846.14 g/mol, XLogP of 36.86, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile is sourced from PubChem (CID 158328562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).