2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile

C58H26F8N4 — CID 163658340

IUPAC2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile
SMILESN#Cc1c(F)ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(F)c(C#N)c5F)cc4)c(-c4ccc(-c5ccc(F)c(C#N)c5F)cc4)cc3-c3ccc(-c4ccc(F)c(C#N)c4F)cc3)cc2)c1F
InChIInChI=1S/C58H26F8N4/c59-51-21-17-39(55(63)47(51)27-67)31-1-9-35(10-2-31)43-25-45(37-13-5-33(6-14-37)41-19-23-53(61)49(29-69)57(41)65)46(38-15-7-34(8-16-38)42-20-24-54(62)50(30-70)58(42)66)26-44(43)36-11-3-32(4-12-36)40-18-22-52(60)48(28-68)56(40)64/h1-26H
InChIKeyISERVVLFBUZUFJ-UHFFFAOYSA-N
MW930.86 g/mol
LogP15.62
Rot. Bonds8

About 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile

2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile (PubChem CID 163658340) has the molecular formula C58H26F8N4 and a molecular weight of 930.86 g/mol. Its IUPAC name is 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile
PubChem CID163658340
Molecular FormulaC58H26F8N4
Molecular Weight930.86 g/mol
Exact Mass930.20
IUPAC Name2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile
SMILESN#Cc1c(F)ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(F)c(C#N)c5F)cc4)c(-c4ccc(-c5ccc(F)c(C#N)c5F)cc4)cc3-c3ccc(-c4ccc(F)c(C#N)c4F)cc3)cc2)c1F
InChIInChI=1S/C58H26F8N4/c59-51-21-17-39(55(63)47(51)27-67)31-1-9-35(10-2-31)43-25-45(37-13-5-33(6-14-37)41-19-23-53(61)49(29-69)57(41)65)46(38-15-7-34(8-16-38)42-20-24-54(62)50(30-70)58(42)66)26-44(43)36-11-3-32(4-12-36)40-18-22-52(60)48(28-68)56(40)64/h1-26H
InChIKeyISERVVLFBUZUFJ-UHFFFAOYSA-N
XLogP15.62
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.86
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile?
The IUPAC name of 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile (CID 163658340) is 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile is N#Cc1c(F)ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(F)c(C#N)c5F)cc4)c(-c4ccc(-c5ccc(F)c(C#N)c5F)cc4)cc3-c3ccc(-c4ccc(F)c(C#N)c4F)cc3)cc2)c1F.
What is the InChIKey of 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile?
The InChIKey is ISERVVLFBUZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H26F8N4/c59-51-21-17-39(55(63)47(51)27-67)31-1-9-35(10-2-31)43-25-45(37-13-5-33(6-14-37)41-19-23-53(61)49(29-69)57(41)65)46(38-15-7-34(8-16-38)42-20-24-54(62)50(30-70)58(42)66)26-44(43)36-11-3-32(4-12-36)40-18-22-52(60)48(28-68)56(40)64/h1-26H.
What are the key properties of 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile?
2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile has a molecular weight of 930.86 g/mol, XLogP of 15.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[4-[2,4,5-tris[4-(3-cyano-2,4-difluorophenyl)phenyl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 163658340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).