2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile

C55H25F3N8 — CID 153302971

IUPAC2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7cc(C#N)cc([N+]#[C-])c7)cc65)cc4C#N)c3c2)c1
InChIInChI=1S/C55H25F3N8/c1-63-40-19-33(29-60)17-37(22-40)35-12-15-45-43-7-3-5-9-49(43)65(52(45)24-35)51-27-47(42-14-11-32(28-59)21-48(42)55(56,57)58)54(26-39(51)31-62)66-50-10-6-4-8-44(50)46-16-13-36(25-53(46)66)38-18-34(30-61)20-41(23-38)64-2/h3-27H
InChIKeyXBTIGIQGISXHET-UHFFFAOYSA-N
MW854.85 g/mol
LogP14.49
Rot. Bonds5

About 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile

2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153302971) has the molecular formula C55H25F3N8 and a molecular weight of 854.85 g/mol. Its IUPAC name is 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153302971
Molecular FormulaC55H25F3N8
Molecular Weight854.85 g/mol
Exact Mass854.22
IUPAC Name2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7cc(C#N)cc([N+]#[C-])c7)cc65)cc4C#N)c3c2)c1
InChIInChI=1S/C55H25F3N8/c1-63-40-19-33(29-60)17-37(22-40)35-12-15-45-43-7-3-5-9-49(43)65(52(45)24-35)51-27-47(42-14-11-32(28-59)21-48(42)55(56,57)58)54(26-39(51)31-62)66-50-10-6-4-8-44(50)46-16-13-36(25-53(46)66)38-18-34(30-61)20-41(23-38)64-2/h3-27H
InChIKeyXBTIGIQGISXHET-UHFFFAOYSA-N
XLogP14.49
TPSA113.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.85
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 153302987
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302998
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 153423014
2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 158182761
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 153423050
3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161451516
3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871870
4,5-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 142414204
2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302809
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 153303102
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (CID 153302971) is 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7cc(C#N)cc([N+]#[C-])c7)cc65)cc4C#N)c3c2)c1.
What is the InChIKey of 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XBTIGIQGISXHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F3N8/c1-63-40-19-33(29-60)17-37(22-40)35-12-15-45-43-7-3-5-9-49(43)65(52(45)24-35)51-27-47(42-14-11-32(28-59)21-48(42)55(56,57)58)54(26-39(51)31-62)66-50-10-6-4-8-44(50)46-16-13-36(25-53(46)66)38-18-34(30-61)20-41(23-38)64-2/h3-27H.
What are the key properties of 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 854.85 g/mol, XLogP of 14.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153302971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).