4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile

C62H70F2N2O2S2 — CID 12040615

IUPAC4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCCSSCCCCCCCCCCCCOc4ccc(-c5ccc(-c6ccc(C#N)cc6)c(F)c5)cc4)cc3)cc2F)cc1
InChIInChI=1S/C62H70F2N2O2S2/c63-61-45-55(33-39-59(61)53-25-21-49(47-65)22-26-53)51-29-35-57(36-30-51)67-41-17-13-9-5-1-3-7-11-15-19-43-69-70-44-20-16-12-8-4-2-6-10-14-18-42-68-58-37-31-52(32-38-58)56-34-40-60(62(64)46-56)54-27-23-50(48-66)24-28-54/h21-40,45-46H,1-20,41-44H2
InChIKeySKIIERNNYBRDQO-UHFFFAOYSA-N
MW977.38 g/mol
LogP19.02
Rot. Bonds33

About 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile

4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile (PubChem CID 12040615) has the molecular formula C62H70F2N2O2S2 and a molecular weight of 977.38 g/mol. Its IUPAC name is 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile
PubChem CID12040615
Molecular FormulaC62H70F2N2O2S2
Molecular Weight977.38 g/mol
Exact Mass976.48
IUPAC Name4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCCSSCCCCCCCCCCCCOc4ccc(-c5ccc(-c6ccc(C#N)cc6)c(F)c5)cc4)cc3)cc2F)cc1
InChIInChI=1S/C62H70F2N2O2S2/c63-61-45-55(33-39-59(61)53-25-21-49(47-65)22-26-53)51-29-35-57(36-30-51)67-41-17-13-9-5-1-3-7-11-15-19-43-69-70-44-20-16-12-8-4-2-6-10-14-18-42-68-58-37-31-52(32-38-58)56-34-40-60(62(64)46-56)54-27-23-50(48-66)24-28-54/h21-40,45-46H,1-20,41-44H2
InChIKeySKIIERNNYBRDQO-UHFFFAOYSA-N
XLogP19.02
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.38
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[8-[4-(4-cyanophenyl)-3-fluorophenoxy]octyl]-2-fluorophenyl]benzonitrile;2-fluoro-4-[4-[3-fluoro-4-(4-fluorophenyl)phenoxy]butyl]-1-(4-fluorophenyl)benzene;2-fluoro-4-[6-[3-fluoro-4-(4-fluorophenyl)phenoxy]hexyl]-1-(4-fluorophenyl)benzene
CID 159057250
4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 118245666
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
CID 118260666
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] undecanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate;bis[4-(4-cyanophenyl)phenyl] heptanedioate;bis[4-(4-cyanophenyl)phenyl] nonanedioate;bis[4-(4-cyanophenyl)phenyl] undecanedioate
CID 159250381
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile (CID 12040615) is 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCCSSCCCCCCCCCCCCOc4ccc(-c5ccc(-c6ccc(C#N)cc6)c(F)c5)cc4)cc3)cc2F)cc1.
What is the InChIKey of 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile?
The InChIKey is SKIIERNNYBRDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70F2N2O2S2/c63-61-45-55(33-39-59(61)53-25-21-49(47-65)22-26-53)51-29-35-57(36-30-51)67-41-17-13-9-5-1-3-7-11-15-19-43-69-70-44-20-16-12-8-4-2-6-10-14-18-42-68-58-37-31-52(32-38-58)56-34-40-60(62(64)46-56)54-27-23-50(48-66)24-28-54/h21-40,45-46H,1-20,41-44H2.
What are the key properties of 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile?
4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile has a molecular weight of 977.38 g/mol, XLogP of 19.02, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[12-[12-[4-[4-(4-cyanophenyl)-3-fluorophenyl]phenoxy]dodecyldisulfanyl]dodecoxy]phenyl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 12040615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).