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

C148H120F2N6 — CID 159100197

IUPAC1-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
SMILESCc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(N(c3c(C)cccc3F)c3ccc4ccc5c(N(c6cc(-c7cc(C)cc(C)c7)cc(-c7cc(C)cc(C)c7)c6)c6c(C)cccc6F)ccc6ccc3c4c65)c2)c1.[C-]#[N+]c1cccc(N(c2cc(-c3cc(C)cc(C)c3)cc(-c3cc(C)cc(C)c3)c2)c2ccc3ccc4c(N(c5cccc(C#N)c5)c5cc(-c6cc(C)cc(C)c6)cc(-c6cc(C)cc(C)c6)c5)ccc5ccc2c3c54)c1
InChIInChI=1S/C74H62F2N2.C74H58N4/c1-43-25-44(2)30-55(29-43)59-37-60(56-31-45(3)26-46(4)32-56)40-63(39-59)77(73-51(9)13-11-15-67(73)75)69-23-19-53-18-22-66-70(24-20-54-17-21-65(69)71(53)72(54)66)78(74-52(10)14-12-16-68(74)76)64-41-61(57-33-47(5)27-48(6)34-57)38-62(42-64)58-35-49(7)28-50(8)36-58;1-45-24-46(2)29-56(28-45)60-37-61(57-30-47(3)25-48(4)31-57)40-67(39-60)77(65-14-10-12-53(36-65)44-75)71-22-18-54-17-21-70-72(23-19-55-16-20-69(71)73(54)74(55)70)78(66-15-11-13-64(43-66)76-9)68-41-62(58-32-49(5)26-50(6)33-58)38-63(42-68)59-34-51(7)27-52(8)35-59/h11-42H,1-10H3;10-43H,1-8H3
InChIKeyKDEJTGXRRFYRFH-UHFFFAOYSA-N
MW2020.63 g/mol
LogP42.64
Rot. Bonds20

About 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

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 (PubChem CID 159100197) has the molecular formula C148H120F2N6 and a molecular weight of 2020.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159100197
Molecular FormulaC148H120F2N6
Molecular Weight2020.63 g/mol
Exact Mass2018.95
IUPAC Name1-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
SMILESCc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(N(c3c(C)cccc3F)c3ccc4ccc5c(N(c6cc(-c7cc(C)cc(C)c7)cc(-c7cc(C)cc(C)c7)c6)c6c(C)cccc6F)ccc6ccc3c4c65)c2)c1.[C-]#[N+]c1cccc(N(c2cc(-c3cc(C)cc(C)c3)cc(-c3cc(C)cc(C)c3)c2)c2ccc3ccc4c(N(c5cccc(C#N)c5)c5cc(-c6cc(C)cc(C)c6)cc(-c6cc(C)cc(C)c6)c5)ccc5ccc2c3c54)c1
InChIInChI=1S/C74H62F2N2.C74H58N4/c1-43-25-44(2)30-55(29-43)59-37-60(56-31-45(3)26-46(4)32-56)40-63(39-59)77(73-51(9)13-11-15-67(73)75)69-23-19-53-18-22-66-70(24-20-54-17-21-65(69)71(53)72(54)66)78(74-52(10)14-12-16-68(74)76)64-41-61(57-33-47(5)27-48(6)34-57)38-62(42-64)58-35-49(7)28-50(8)36-58;1-45-24-46(2)29-56(28-45)60-37-61(57-30-47(3)25-48(4)31-57)40-67(39-60)77(65-14-10-12-53(36-65)44-75)71-22-18-54-17-21-70-72(23-19-55-16-20-69(71)73(54)74(55)70)78(66-15-11-13-64(43-66)76-9)68-41-62(58-32-49(5)26-50(6)33-58)38-63(42-68)59-34-51(7)27-52(8)35-59/h11-42H,1-10H3;10-43H,1-8H3
InChIKeyKDEJTGXRRFYRFH-UHFFFAOYSA-N
XLogP42.64
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002020.63
LogP ≤ 542.64
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(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 with MolForge

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Related Compounds

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
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[3,5-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluoro-6-methylphenyl)pyrene-1,6-diamine
CID 58322207
3-(N-[6-(N-(3-cyanophenyl)-3-trimethylsilylanilino)pyren-1-yl]-3-trimethylsilylanilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)-3-trimethylsilylanilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(3-trimethylsilyl-N-[6-(N-(3-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 157480791
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
CID 58322424
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
2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile
CID 160642788
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine
CID 58322313
3-[2-(N-[6-(N-[3-(3-cyanophenyl)-2-fluoro-6-(3-isocyanophenyl)phenyl]-2,3,4,5,6-pentadeuterioanilino)pyren-1-yl]-2,3,4,5,6-pentadeuterioanilino)-3-fluoro-4-(3-isocyanophenyl)phenyl]benzonitrile
CID 59357793
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
CID 158504513
3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile
CID 59358046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(N(c3c(C)cccc3F)c3ccc4ccc5c(N(c6cc(-c7cc(C)cc(C)c7)cc(-c7cc(C)cc(C)c7)c6)c6c(C)cccc6F)ccc6ccc3c4c65)c2)c1.[C-]#[N+]c1cccc(N(c2cc(-c3cc(C)cc(C)c3)cc(-c3cc(C)cc(C)c3)c2)c2ccc3ccc4c(N(c5cccc(C#N)c5)c5cc(-c6cc(C)cc(C)c6)cc(-c6cc(C)cc(C)c6)c5)ccc5ccc2c3c54)c1.
What is the InChIKey of 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?
The InChIKey is KDEJTGXRRFYRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62F2N2.C74H58N4/c1-43-25-44(2)30-55(29-43)59-37-60(56-31-45(3)26-46(4)32-56)40-63(39-59)77(73-51(9)13-11-15-67(73)75)69-23-19-53-18-22-66-70(24-20-54-17-21-65(69)71(53)72(54)66)78(74-52(10)14-12-16-68(74)76)64-41-61(57-33-47(5)27-48(6)34-57)38-62(42-64)58-35-49(7)28-50(8)36-58;1-45-24-46(2)29-56(28-45)60-37-61(57-30-47(3)25-48(4)31-57)40-67(39-60)77(65-14-10-12-53(36-65)44-75)71-22-18-54-17-21-70-72(23-19-55-16-20-69(71)73(54)74(55)70)78(66-15-11-13-64(43-66)76-9)68-41-62(58-32-49(5)26-50(6)33-58)38-63(42-68)59-34-51(7)27-52(8)35-59/h11-42H,1-10H3;10-43H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 2020.63 g/mol, XLogP of 42.64, 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(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 is sourced from PubChem (CID 159100197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).