4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile

C35H30F4N2 — CID 134602760

IUPAC4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(-c2ccc(CCCCCCCCCc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C35H30F4N2/c36-32-18-28(19-33(37)30(32)22-40)26-14-10-24(11-15-26)8-6-4-2-1-3-5-7-9-25-12-16-27(17-13-25)29-20-34(38)31(23-41)35(39)21-29/h10-21H,1-9H2
InChIKeyQJLXHNYPKMSHEL-UHFFFAOYSA-N
MW554.63 g/mol
LogP9.84
Rot. Bonds12

About 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile

4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile (PubChem CID 134602760) has the molecular formula C35H30F4N2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
PubChem CID134602760
Molecular FormulaC35H30F4N2
Molecular Weight554.63 g/mol
Exact Mass554.23
IUPAC Name4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc(-c2ccc(CCCCCCCCCc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C35H30F4N2/c36-32-18-28(19-33(37)30(32)22-40)26-14-10-24(11-15-26)8-6-4-2-1-3-5-7-9-25-12-16-27(17-13-25)29-20-34(38)31(23-41)35(39)21-29/h10-21H,1-9H2
InChIKeyQJLXHNYPKMSHEL-UHFFFAOYSA-N
XLogP9.84
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618825
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
CID 70362901
5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]pentan-1-ol
CID 90163478
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]phenyl]benzonitrile
CID 170842069
2-fluoro-4-[4-[(E)-6-fluorohex-5-enyl]phenyl]benzonitrile
CID 19798813
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
CID 139901751
2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile
CID 22044556
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile (CID 134602760) is 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile is N#Cc1c(F)cc(-c2ccc(CCCCCCCCCc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile?
The InChIKey is QJLXHNYPKMSHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N2/c36-32-18-28(19-33(37)30(32)22-40)26-14-10-24(11-15-26)8-6-4-2-1-3-5-7-9-25-12-16-27(17-13-25)29-20-34(38)31(23-41)35(39)21-29/h10-21H,1-9H2.
What are the key properties of 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile?
4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile has a molecular weight of 554.63 g/mol, XLogP of 9.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 134602760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).