3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile

C38H20F4N2 — CID 141429006

IUPAC3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(F)c(-c3ccc(F)c(F)c3)c(-c3ccccc3F)c(-c3ccccc3)c2-c2cccc(C#N)c2)cc1
InChIInChI=1S/C38H20F4N2/c39-30-12-5-4-11-29(30)37-33(25-8-2-1-3-9-25)34(27-10-6-7-24(19-27)22-44)35(26-15-13-23(21-43)14-16-26)38(42)36(37)28-17-18-31(40)32(41)20-28/h1-20H
InChIKeyNEMBZHPYSMZUHO-UHFFFAOYSA-N
MW580.58 g/mol
LogP10.32
Rot. Bonds5

About 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile

3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile (PubChem CID 141429006) has the molecular formula C38H20F4N2 and a molecular weight of 580.58 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile
PubChem CID141429006
Molecular FormulaC38H20F4N2
Molecular Weight580.58 g/mol
Exact Mass580.16
IUPAC Name3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(F)c(-c3ccc(F)c(F)c3)c(-c3ccccc3F)c(-c3ccccc3)c2-c2cccc(C#N)c2)cc1
InChIInChI=1S/C38H20F4N2/c39-30-12-5-4-11-29(30)37-33(25-8-2-1-3-9-25)34(27-10-6-7-24(19-27)22-44)35(26-15-13-23(21-43)14-16-26)38(42)36(37)28-17-18-31(40)32(41)20-28/h1-20H
InChIKeyNEMBZHPYSMZUHO-UHFFFAOYSA-N
XLogP10.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile
CID 176917660
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(7,9,10-triphenylfluoranthen-8-yl)benzonitrile
CID 166868424
3-[2-fluoro-3-(2-fluorophenyl)-4-methylphenyl]benzonitrile
CID 173035593
4-fluoro-3-phenylbenzonitrile
CID 46314741
4-fluoro-3-(2-fluoro-4-phenylphenyl)benzonitrile
CID 138498827
3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile
CID 56997957
4-(2-fluorophenyl)benzonitrile;4-(4-fluorophenyl)benzonitrile;4-phenylbenzonitrile
CID 157446413
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile
CID 138515632

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile?
The IUPAC name of 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile (CID 141429006) is 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile?
The canonical SMILES for 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile is N#Cc1ccc(-c2c(F)c(-c3ccc(F)c(F)c3)c(-c3ccccc3F)c(-c3ccccc3)c2-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile?
The InChIKey is NEMBZHPYSMZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F4N2/c39-30-12-5-4-11-29(30)37-33(25-8-2-1-3-9-25)34(27-10-6-7-24(19-27)22-44)35(26-15-13-23(21-43)14-16-26)38(42)36(37)28-17-18-31(40)32(41)20-28/h1-20H.
What are the key properties of 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile?
3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile has a molecular weight of 580.58 g/mol, XLogP of 10.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile is sourced from PubChem (CID 141429006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).