2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile

C42H20F9N3 — CID 91216518

IUPAC2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3cccc(C#N)c3)c(C#N)cc(-c3cccc(C(F)(F)F)c3-c3ccccc3C(F)(F)F)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C42H20F9N3/c43-40(44,45)30-17-15-26(16-18-30)37-33(31-8-4-10-35(42(49,50)51)39(31)32-7-1-2-9-34(32)41(46,47)48)20-29(23-54)36(28-6-3-5-25(19-28)22-53)38(37)27-13-11-24(21-52)12-14-27/h1-20H
InChIKeyYGBCXNZZVHVBNI-UHFFFAOYSA-N
MW737.63 g/mol
LogP12.69
Rot. Bonds5

About 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile

2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 91216518) has the molecular formula C42H20F9N3 and a molecular weight of 737.63 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID91216518
Molecular FormulaC42H20F9N3
Molecular Weight737.63 g/mol
Exact Mass737.15
IUPAC Name2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3cccc(C#N)c3)c(C#N)cc(-c3cccc(C(F)(F)F)c3-c3ccccc3C(F)(F)F)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C42H20F9N3/c43-40(44,45)30-17-15-26(16-18-30)37-33(31-8-4-10-35(42(49,50)51)39(31)32-7-1-2-9-34(32)41(46,47)48)20-29(23-54)36(28-6-3-5-25(19-28)22-53)38(37)27-13-11-24(21-52)12-14-27/h1-20H
InChIKeyYGBCXNZZVHVBNI-UHFFFAOYSA-N
XLogP12.69
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.63
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile
CID 176917660
3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 90722010
1,3-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzene
CID 119000485
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498988
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500036
2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381406
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499548
3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile
CID 141429006
4-[3-(trifluoromethyl)naphthalen-2-yl]benzonitrile
CID 165178293
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 91216518) is 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2c(-c3cccc(C#N)c3)c(C#N)cc(-c3cccc(C(F)(F)F)c3-c3ccccc3C(F)(F)F)c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is YGBCXNZZVHVBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20F9N3/c43-40(44,45)30-17-15-26(16-18-30)37-33(31-8-4-10-35(42(49,50)51)39(31)32-7-1-2-9-34(32)41(46,47)48)20-29(23-54)36(28-6-3-5-25(19-28)22-53)38(37)27-13-11-24(21-52)12-14-27/h1-20H.
What are the key properties of 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile?
2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 737.63 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 91216518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).