3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile

C52H28F3N5 — CID 142465716

IUPAC3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4cccc(C#N)c4)c3c2)c1
InChIInChI=1S/C52H28F3N5/c53-52(54,55)40-27-49(59-45-16-3-1-14-41(45)43-20-18-37(25-47(43)59)35-11-5-8-32(22-35)29-56)51(39-13-7-10-34(24-39)31-58)50(28-40)60-46-17-4-2-15-42(46)44-21-19-38(26-48(44)60)36-12-6-9-33(23-36)30-57/h1-28H
InChIKeyZDSGVMLIOSVBJD-UHFFFAOYSA-N
MW779.83 g/mol
LogP13.52
Rot. Bonds5

About 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile

3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile (PubChem CID 142465716) has the molecular formula C52H28F3N5 and a molecular weight of 779.83 g/mol. Its IUPAC name is 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
PubChem CID142465716
Molecular FormulaC52H28F3N5
Molecular Weight779.83 g/mol
Exact Mass779.23
IUPAC Name3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4cccc(C#N)c4)c3c2)c1
InChIInChI=1S/C52H28F3N5/c53-52(54,55)40-27-49(59-45-16-3-1-14-41(45)43-20-18-37(25-47(43)59)35-11-5-8-32(22-35)29-56)51(39-13-7-10-34(24-39)31-58)50(28-40)60-46-17-4-2-15-42(46)44-21-19-38(26-48(44)60)36-12-6-9-33(23-36)30-57/h1-28H
InChIKeyZDSGVMLIOSVBJD-UHFFFAOYSA-N
XLogP13.52
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.83
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
3-[2,6-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238220
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
CID 146238098
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238069
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
5-[9-[3-[2-(3,5-dicyanophenyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155216668
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile?
The IUPAC name of 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile (CID 142465716) is 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile?
The canonical SMILES for 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4-c4cccc(C#N)c4)c3c2)c1.
What is the InChIKey of 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile?
The InChIKey is ZDSGVMLIOSVBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28F3N5/c53-52(54,55)40-27-49(59-45-16-3-1-14-41(45)43-20-18-37(25-47(43)59)35-11-5-8-32(22-35)29-56)51(39-13-7-10-34(24-39)31-58)50(28-40)60-46-17-4-2-15-42(46)44-21-19-38(26-48(44)60)36-12-6-9-33(23-36)30-57/h1-28H.
What are the key properties of 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile?
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 779.83 g/mol, XLogP of 13.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 142465716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).