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

C77H48F12N4 — CID 158135344

IUPAC3-[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
SMILES[C-]#[N+]c1cc(C)ccc1-c1ccc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)c(-c2cc(C#N)ccc2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)c1
InChIInChI=1S/C77H48F12N4/c1-41-7-18-56(65(29-41)76(84,85)86)49-13-26-72-63(37-49)61-35-47(54-21-16-52(32-44(54)4)74(78,79)80)11-24-70(61)92(72)68-23-10-46(40-90)34-59(68)60-39-51(58-20-9-43(3)31-67(58)91-6)15-28-69(60)93-71-25-12-48(55-22-17-53(33-45(55)5)75(81,82)83)36-62(71)64-38-50(14-27-73(64)93)57-19-8-42(2)30-66(57)77(87,88)89/h7-39H,1-5H3
InChIKeyKFGRJLFNFRQAAA-UHFFFAOYSA-N
MW1257.23 g/mol
LogP23.92
Rot. Bonds8

About 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

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 (PubChem CID 158135344) has the molecular formula C77H48F12N4 and a molecular weight of 1257.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158135344
Molecular FormulaC77H48F12N4
Molecular Weight1257.23 g/mol
Exact Mass1256.37
IUPAC Name3-[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
SMILES[C-]#[N+]c1cc(C)ccc1-c1ccc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)c(-c2cc(C#N)ccc2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)c1
InChIInChI=1S/C77H48F12N4/c1-41-7-18-56(65(29-41)76(84,85)86)49-13-26-72-63(37-49)61-35-47(54-21-16-52(32-44(54)4)74(78,79)80)11-24-70(61)92(72)68-23-10-46(40-90)34-59(68)60-39-51(58-20-9-43(3)31-67(58)91-6)15-28-69(60)93-71-25-12-48(55-22-17-53(33-45(55)5)75(81,82)83)36-62(71)64-38-50(14-27-73(64)93)57-19-8-42(2)30-66(57)77(87,88)89/h7-39H,1-5H3
InChIKeyKFGRJLFNFRQAAA-UHFFFAOYSA-N
XLogP23.92
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.23
LogP ≤ 523.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499304
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 138499140
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499401
3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile
CID 159354839
5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]-4-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499927
3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498831
3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 160809972
3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 139525952
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302743
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[4-(2,4-dimethylphenyl)-N,2-dimethylanilino]phenyl]benzonitrile
CID 138498861
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526121
4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(C)ccc1-c1ccc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)c(-c2cc(C#N)ccc2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C)cc3c3cc(-c4ccc(C)cc4C(F)(F)F)ccc32)c1.
What is the InChIKey of 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?
The InChIKey is KFGRJLFNFRQAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H48F12N4/c1-41-7-18-56(65(29-41)76(84,85)86)49-13-26-72-63(37-49)61-35-47(54-21-16-52(32-44(54)4)74(78,79)80)11-24-70(61)92(72)68-23-10-46(40-90)34-59(68)60-39-51(58-20-9-43(3)31-67(58)91-6)15-28-69(60)93-71-25-12-48(55-22-17-53(33-45(55)5)75(81,82)83)36-62(71)64-38-50(14-27-73(64)93)57-19-8-42(2)30-66(57)77(87,88)89/h7-39H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 1257.23 g/mol, XLogP of 23.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158135344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).