4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile

C54H30F4N4 — CID 88985078

IUPAC4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2cc(F)c(F)c(-c3ccccc3)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(F)c(-c6ccccc6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H30F4N4/c55-47-29-41(27-45(53(47)57)35-7-3-1-4-8-35)61(39-19-11-33(31-59)12-20-39)49-25-17-37-16-24-44-50(26-18-38-15-23-43(49)51(37)52(38)44)62(40-21-13-34(32-60)14-22-40)42-28-46(54(58)48(56)30-42)36-9-5-2-6-10-36/h1-30H
InChIKeyXHALIMHXTGHZPZ-UHFFFAOYSA-N
MW810.85 g/mol
LogP15.16
Rot. Bonds8

About 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile

4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile (PubChem CID 88985078) has the molecular formula C54H30F4N4 and a molecular weight of 810.85 g/mol. Its IUPAC name is 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile
PubChem CID88985078
Molecular FormulaC54H30F4N4
Molecular Weight810.85 g/mol
Exact Mass810.24
IUPAC Name4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2cc(F)c(F)c(-c3ccccc3)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(F)c(-c6ccccc6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H30F4N4/c55-47-29-41(27-45(53(47)57)35-7-3-1-4-8-35)61(39-19-11-33(31-59)12-20-39)49-25-17-37-16-24-44-50(26-18-38-15-23-43(49)51(37)52(38)44)62(40-21-13-34(32-60)14-22-40)42-28-46(54(58)48(56)30-42)36-9-5-2-6-10-36/h1-30H
InChIKeyXHALIMHXTGHZPZ-UHFFFAOYSA-N
XLogP15.16
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 515.16
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-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile
CID 88985196
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
4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
CID 118516756
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
5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
CID 72534390
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
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-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile
CID 88985060
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile?
The IUPAC name of 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile (CID 88985078) is 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile?
The canonical SMILES for 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile is N#Cc1ccc(N(c2cc(F)c(F)c(-c3ccccc3)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(F)c(-c6ccccc6)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile?
The InChIKey is XHALIMHXTGHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F4N4/c55-47-29-41(27-45(53(47)57)35-7-3-1-4-8-35)61(39-19-11-33(31-59)12-20-39)49-25-17-37-16-24-44-50(26-18-38-15-23-43(49)51(37)52(38)44)62(40-21-13-34(32-60)14-22-40)42-28-46(54(58)48(56)30-42)36-9-5-2-6-10-36/h1-30H.
What are the key properties of 4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile?
4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile has a molecular weight of 810.85 g/mol, XLogP of 15.16, 8 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-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile is sourced from PubChem (CID 88985078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).