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

C55H25F3N8 — CID 153302987

IUPAC4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5C(F)(F)F)c([N+]#[C-])cc4-n4c5ccccc5c5ccc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)cc54)c3c2)c1
InChIInChI=1S/C55H25F3N8/c1-61-38-20-33(31-60)19-36(22-38)34-14-17-44-42-9-5-7-11-49(42)65(51(44)25-34)53-28-46(41-16-13-32(30-59)21-47(41)55(56,57)58)48(64-4)29-54(53)66-50-12-8-6-10-43(50)45-18-15-35(26-52(45)66)37-23-39(62-2)27-40(24-37)63-3/h5-29H
InChIKeyBNOYFFGLHQPWJA-UHFFFAOYSA-N
MW854.85 g/mol
LogP15.85
Rot. Bonds5

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

4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 153302987) has the molecular formula C55H25F3N8 and a molecular weight of 854.85 g/mol. Its IUPAC name is 4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
PubChem CID153302987
Molecular FormulaC55H25F3N8
Molecular Weight854.85 g/mol
Exact Mass854.22
IUPAC Name4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5C(F)(F)F)c([N+]#[C-])cc4-n4c5ccccc5c5ccc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)cc54)c3c2)c1
InChIInChI=1S/C55H25F3N8/c1-61-38-20-33(31-60)19-36(22-38)34-14-17-44-42-9-5-7-11-49(42)65(51(44)25-34)53-28-46(41-16-13-32(30-59)21-47(41)55(56,57)58)48(64-4)29-54(53)66-50-12-8-6-10-43(50)45-18-15-35(26-52(45)66)37-23-39(62-2)27-40(24-37)63-3/h5-29H
InChIKeyBNOYFFGLHQPWJA-UHFFFAOYSA-N
XLogP15.85
TPSA74.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.85
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302971
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
4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 153302782
4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile
CID 153302842
5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-(3-isocyanophenyl)phenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile;3-[9-[2-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile;4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile;3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-(3-isocyanophenyl)phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161061923
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206
5-[7-(3-cyano-5-isocyanophenyl)-9-[2-[2-(3-cyano-5-isocyanophenyl)-7-(3,5-diisocyanophenyl)carbazol-9-yl]-5-(2-cyano-4-methylphenyl)-4-isocyanophenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 161338330
5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 140846695
4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 157114048
2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
CID 153303197
2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 158182761

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 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) is 4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C#N)cc5C(F)(F)F)c([N+]#[C-])cc4-n4c5ccccc5c5ccc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)cc54)c3c2)c1.
What is the InChIKey of 4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is BNOYFFGLHQPWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F3N8/c1-61-38-20-33(31-60)19-36(22-38)34-14-17-44-42-9-5-7-11-49(42)65(51(44)25-34)53-28-46(41-16-13-32(30-59)21-47(41)55(56,57)58)48(64-4)29-54(53)66-50-12-8-6-10-43(50)45-18-15-35(26-52(45)66)37-23-39(62-2)27-40(24-37)63-3/h5-29H.
What are the key properties of 4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile?
4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 854.85 g/mol, XLogP of 15.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153302987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).