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

C55H37F3N4 — CID 153302743

IUPAC3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21
InChIInChI=1S/C55H37F3N4/c1-32-14-19-40(34(3)24-32)37-16-22-50-45(28-37)42-10-6-8-12-48(42)61(50)52-26-36(31-59)27-53(54(52)44-21-18-39(55(56,57)58)30-47(44)60-5)62-49-13-9-7-11-43(49)46-29-38(17-23-51(46)62)41-20-15-33(2)25-35(41)4/h6-30H,1-4H3
InChIKeyKMIYWEHVWAJMNN-UHFFFAOYSA-N
MW810.92 g/mol
LogP15.56
Rot. Bonds5

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

3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153302743) has the molecular formula C55H37F3N4 and a molecular weight of 810.92 g/mol. Its IUPAC name is 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153302743
Molecular FormulaC55H37F3N4
Molecular Weight810.92 g/mol
Exact Mass810.30
IUPAC Name3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21
InChIInChI=1S/C55H37F3N4/c1-32-14-19-40(34(3)24-32)37-16-22-50-45(28-37)42-10-6-8-12-48(42)61(50)52-26-36(31-59)27-53(54(52)44-21-18-39(55(56,57)58)30-47(44)60-5)62-49-13-9-7-11-43(49)46-29-38(17-23-51(46)62)41-20-15-33(2)25-35(41)4/h6-30H,1-4H3
InChIKeyKMIYWEHVWAJMNN-UHFFFAOYSA-N
XLogP15.56
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-methylcarbazol-9-yl)benzonitrile
CID 153303052
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 153302919
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302790
3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302792
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 159127547
4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
CID 139402034
3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 162028675
3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 153435105
3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 160615064
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
3-[5-(2-isocyano-4-methylphenyl)-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[2-methyl-4-(trifluoromethyl)phenyl]-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 158135344

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 153302743) is 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile is [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21.
What is the InChIKey of 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is KMIYWEHVWAJMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37F3N4/c1-32-14-19-40(34(3)24-32)37-16-22-50-45(28-37)42-10-6-8-12-48(42)61(50)52-26-36(31-59)27-53(54(52)44-21-18-39(55(56,57)58)30-47(44)60-5)62-49-13-9-7-11-43(49)46-29-38(17-23-51(46)62)41-20-15-33(2)25-35(41)4/h6-30H,1-4H3.
What are the key properties of 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 810.92 g/mol, XLogP of 15.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153302743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).