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

C130H68F18N6 — CID 158076166

IUPAC1-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
SMILESFc1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(F)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H34F8N4.C64H34F10N2/c1-76-44-20-24-46(25-21-44)78(48-34-42(65-55(71)10-4-11-56(65)72)31-43(35-48)66-57(73)12-5-13-58(66)74)60-29-19-39-16-26-49-59(28-18-38-17-27-50(60)62(39)61(38)49)77(45-22-14-37(36-75)15-23-45)47-32-40(63-51(67)6-2-7-52(63)68)30-41(33-47)64-53(69)8-3-9-54(64)70;65-41-17-21-43(22-18-41)75(45-31-37(61-49(67)5-1-6-50(61)68)29-38(32-45)62-51(69)7-2-8-52(62)70)57-27-15-35-14-26-48-58(28-16-36-13-25-47(57)59(35)60(36)48)76(44-23-19-42(66)20-24-44)46-33-39(63-53(71)9-3-10-54(63)72)30-40(34-46)64-55(73)11-4-12-56(64)74/h2-35H;1-34H
InChIKeyFMJYJTBKUSAGAM-UHFFFAOYSA-N
MW2055.98 g/mol
LogP39.31
Rot. Bonds20

About 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

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 (PubChem CID 158076166) has the molecular formula C130H68F18N6 and a molecular weight of 2055.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158076166
Molecular FormulaC130H68F18N6
Molecular Weight2055.98 g/mol
Exact Mass2054.52
IUPAC Name1-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
SMILESFc1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(F)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H34F8N4.C64H34F10N2/c1-76-44-20-24-46(25-21-44)78(48-34-42(65-55(71)10-4-11-56(65)72)31-43(35-48)66-57(73)12-5-13-58(66)74)60-29-19-39-16-26-49-59(28-18-38-17-27-50(60)62(39)61(38)49)77(45-22-14-37(36-75)15-23-45)47-32-40(63-51(67)6-2-7-52(63)68)30-41(33-47)64-53(69)8-3-9-54(64)70;65-41-17-21-43(22-18-41)75(45-31-37(61-49(67)5-1-6-50(61)68)29-38(32-45)62-51(69)7-2-8-52(62)70)57-27-15-35-14-26-48-58(28-16-36-13-25-47(57)59(35)60(36)48)76(44-23-19-42(66)20-24-44)46-33-39(63-53(71)9-3-10-54(63)72)30-40(34-46)64-55(73)11-4-12-56(64)74/h2-35H;1-34H
InChIKeyFMJYJTBKUSAGAM-UHFFFAOYSA-N
XLogP39.31
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002055.98
LogP ≤ 539.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 58322407
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile
CID 58322387
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
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322348
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
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-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile
CID 58099495
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
2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 58099452
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
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine;3-[N-[6-(N-[3,5-bis(3,5-dimethylphenyl)phenyl]-3-isocyanoanilino)pyren-1-yl]-3,5-bis(3,5-dimethylphenyl)anilino]benzonitrile
CID 159100197

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(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(F)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 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?
The InChIKey is FMJYJTBKUSAGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H34F8N4.C64H34F10N2/c1-76-44-20-24-46(25-21-44)78(48-34-42(65-55(71)10-4-11-56(65)72)31-43(35-48)66-57(73)12-5-13-58(66)74)60-29-19-39-16-26-49-59(28-18-38-17-27-50(60)62(39)61(38)49)77(45-22-14-37(36-75)15-23-45)47-32-40(63-51(67)6-2-7-52(63)68)30-41(33-47)64-53(69)8-3-9-54(64)70;65-41-17-21-43(22-18-41)75(45-31-37(61-49(67)5-1-6-50(61)68)29-38(32-45)62-51(69)7-2-8-52(62)70)57-27-15-35-14-26-48-58(28-16-36-13-25-47(57)59(35)60(36)48)76(44-23-19-42(66)20-24-44)46-33-39(63-53(71)9-3-10-54(63)72)30-40(34-46)64-55(73)11-4-12-56(64)74/h2-35H;1-34H.
What are the key properties of 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?
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 has a molecular weight of 2055.98 g/mol, XLogP of 39.31, 20 rotatable bonds, 0 hydrogen bond donors, and 5 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(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 is sourced from PubChem (CID 158076166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).