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

C126H84F8N8Si2 — CID 159971271

IUPAC4-[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
SMILES[C-]#[N+]c1ccc(N(c2cc(-c3ccc(-c4ccccc4)cc3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccc(-c7ccccc7)cc6)c(F)cc5F)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3ccccc3[Si](C)(C)C)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccccc6[Si](C)(C)C)c(F)cc5F)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H38F4N4.C60H46F4N4Si2/c1-72-50-26-30-52(31-27-50)74(64-37-56(58(68)39-60(64)70)47-20-16-45(17-21-47)43-10-6-3-7-11-43)62-35-25-49-22-32-53-61(34-24-48-23-33-54(62)66(49)65(48)53)73(51-28-12-41(40-71)13-29-51)63-36-55(57(67)38-59(63)69)46-18-14-44(15-19-46)42-8-4-2-5-9-42;1-66-40-22-26-42(27-23-40)68(56-33-48(50(62)35-52(56)64)44-13-9-11-15-58(44)70(5,6)7)54-31-21-39-18-28-45-53(30-20-38-19-29-46(54)60(39)59(38)45)67(41-24-16-37(36-65)17-25-41)55-32-47(49(61)34-51(55)63)43-12-8-10-14-57(43)69(2,3)4/h2-39H;8-35H,2-7H3
InChIKeyOEOOZYGIGQLIDT-UHFFFAOYSA-N
MW1918.27 g/mol
LogP36.10
Rot. Bonds20

About 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

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 (PubChem CID 159971271) has the molecular formula C126H84F8N8Si2 and a molecular weight of 1918.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159971271
Molecular FormulaC126H84F8N8Si2
Molecular Weight1918.27 g/mol
Exact Mass1916.62
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc(N(c2cc(-c3ccc(-c4ccccc4)cc3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccc(-c7ccccc7)cc6)c(F)cc5F)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3ccccc3[Si](C)(C)C)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccccc6[Si](C)(C)C)c(F)cc5F)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H38F4N4.C60H46F4N4Si2/c1-72-50-26-30-52(31-27-50)74(64-37-56(58(68)39-60(64)70)47-20-16-45(17-21-47)43-10-6-3-7-11-43)62-35-25-49-22-32-53-61(34-24-48-23-33-54(62)66(49)65(48)53)73(51-28-12-41(40-71)13-29-51)63-36-55(57(67)38-59(63)69)46-18-14-44(15-19-46)42-8-4-2-5-9-42;1-66-40-22-26-42(27-23-40)68(56-33-48(50(62)35-52(56)64)44-13-9-11-15-58(44)70(5,6)7)54-31-21-39-18-28-45-53(30-20-38-19-29-46(54)60(39)59(38)45)67(41-24-16-37(36-65)17-25-41)55-32-47(49(61)34-51(55)63)43-12-8-10-14-57(43)69(2,3)4/h2-39H;8-35H,2-7H3
InChIKeyOEOOZYGIGQLIDT-UHFFFAOYSA-N
XLogP36.10
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001918.27
LogP ≤ 536.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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-[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
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
1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358012
4-[N-[6-(N-[2,4-difluoro-6-(4-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(4-trimethylsilylphenyl)anilino]benzonitrile
CID 58099279
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
4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 58322407
1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099293
1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine
CID 59592451

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(N(c2cc(-c3ccc(-c4ccccc4)cc3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccc(-c7ccccc7)cc6)c(F)cc5F)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3ccccc3[Si](C)(C)C)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccccc6[Si](C)(C)C)c(F)cc5F)ccc5ccc2c3c54)cc1.
What is the InChIKey of 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?
The InChIKey is OEOOZYGIGQLIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38F4N4.C60H46F4N4Si2/c1-72-50-26-30-52(31-27-50)74(64-37-56(58(68)39-60(64)70)47-20-16-45(17-21-47)43-10-6-3-7-11-43)62-35-25-49-22-32-53-61(34-24-48-23-33-54(62)66(49)65(48)53)73(51-28-12-41(40-71)13-29-51)63-36-55(57(67)38-59(63)69)46-18-14-44(15-19-46)42-8-4-2-5-9-42;1-66-40-22-26-42(27-23-40)68(56-33-48(50(62)35-52(56)64)44-13-9-11-15-58(44)70(5,6)7)54-31-21-39-18-28-45-53(30-20-38-19-29-46(54)60(39)59(38)45)67(41-24-16-37(36-65)17-25-41)55-32-47(49(61)34-51(55)63)43-12-8-10-14-57(43)69(2,3)4/h2-39H;8-35H,2-7H3.
What are the key properties of 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?
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 has a molecular weight of 1918.27 g/mol, XLogP of 36.10, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159971271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).