4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile

C70H48F2N4 — CID 89056821

IUPAC4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile
SMILESCc1cccc(-c2cc(F)c(N(c3ccc(C#N)cc3)c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6c(F)cc(-c7cccc(C)c7)cc6-c6cccc(C)c6)ccc6ccc3c4c65)c(-c3cccc(C)c3)c2)c1
InChIInChI=1S/C70H48F2N4/c1-43-9-5-13-51(33-43)55-37-61(53-15-7-11-45(3)35-53)69(63(71)39-55)75(57-25-17-47(41-73)18-26-57)65-31-23-49-22-30-60-66(32-24-50-21-29-59(65)67(49)68(50)60)76(58-27-19-48(42-74)20-28-58)70-62(54-16-8-12-46(4)36-54)38-56(40-64(70)72)52-14-6-10-44(2)34-52/h5-40H,1-4H3
InChIKeyACFVWQPIFVGCPS-UHFFFAOYSA-N
MW983.18 g/mol
LogP19.45
Rot. Bonds10

About 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile

4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile (PubChem CID 89056821) has the molecular formula C70H48F2N4 and a molecular weight of 983.18 g/mol. Its IUPAC name is 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile
PubChem CID89056821
Molecular FormulaC70H48F2N4
Molecular Weight983.18 g/mol
Exact Mass982.38
IUPAC Name4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile
SMILESCc1cccc(-c2cc(F)c(N(c3ccc(C#N)cc3)c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6c(F)cc(-c7cccc(C)c7)cc6-c6cccc(C)c6)ccc6ccc3c4c65)c(-c3cccc(C)c3)c2)c1
InChIInChI=1S/C70H48F2N4/c1-43-9-5-13-51(33-43)55-37-61(53-15-7-11-45(3)35-53)69(63(71)39-55)75(57-25-17-47(41-73)18-26-57)65-31-23-49-22-30-60-66(32-24-50-21-29-59(65)67(49)68(50)60)76(58-27-19-48(42-74)20-28-58)70-62(54-16-8-12-46(4)36-54)38-56(40-64(70)72)52-14-6-10-44(2)34-52/h5-40H,1-4H3
InChIKeyACFVWQPIFVGCPS-UHFFFAOYSA-N
XLogP19.45
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.18
LogP ≤ 519.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 88985069
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile
CID 88985122
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile
CID 88985251
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
1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357618
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[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
CID 59357685
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-[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-[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
4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
CID 153440222

Frequently Asked Questions

What is the IUPAC name of 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile?
The IUPAC name of 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile (CID 89056821) is 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile.
What is the SMILES notation for 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile?
The canonical SMILES for 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile is Cc1cccc(-c2cc(F)c(N(c3ccc(C#N)cc3)c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6c(F)cc(-c7cccc(C)c7)cc6-c6cccc(C)c6)ccc6ccc3c4c65)c(-c3cccc(C)c3)c2)c1.
What is the InChIKey of 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile?
The InChIKey is ACFVWQPIFVGCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48F2N4/c1-43-9-5-13-51(33-43)55-37-61(53-15-7-11-45(3)35-53)69(63(71)39-55)75(57-25-17-47(41-73)18-26-57)65-31-23-49-22-30-60-66(32-24-50-21-29-59(65)67(49)68(50)60)76(58-27-19-48(42-74)20-28-58)70-62(54-16-8-12-46(4)36-54)38-56(40-64(70)72)52-14-6-10-44(2)34-52/h5-40H,1-4H3.
What are the key properties of 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile?
4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile has a molecular weight of 983.18 g/mol, XLogP of 19.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile is sourced from PubChem (CID 89056821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).