4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile

C173H107F9N14 — CID 158115782

IUPAC4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2c(-c3ccc(C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C(F)(F)F)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C62H38F3N5.C56H34F3N5.C55H35F3N4/c1-39-13-17-43(18-14-39)52-35-49(61-68-56(45-9-5-3-6-10-45)37-57(69-61)46-11-7-4-8-12-46)36-53(44-21-27-50(28-22-44)62(63,64)65)60(52)70-58-31-25-47(41-19-15-40(38-66)16-20-41)33-54(58)55-34-48(26-32-59(55)70)42-23-29-51(67-2)30-24-42;1-35-17-20-37(21-18-35)46-31-42(55-62-49(39-11-5-3-6-12-39)33-50(63-55)40-13-7-4-8-14-40)32-47(38-22-25-43(26-23-38)56(57,58)59)54(46)64-52-16-10-9-15-45(52)48-30-41(24-28-53(48)64)44-27-19-36(34-60)29-51(44)61-2;1-35-17-19-37(20-18-35)46-32-42(54-60-49(39-11-5-3-6-12-39)34-50(61-54)40-13-7-4-8-14-40)33-47(38-21-26-43(27-22-38)55(56,57)58)53(46)62-51-16-10-9-15-45(51)48-31-41(25-30-52(48)62)36-23-28-44(59-2)29-24-36/h3-37H,1H3;3-33H,1H3;3-34H,1H3
InChIKeyFQZGXKVLBAZUSK-UHFFFAOYSA-N
MW2552.84 g/mol
LogP47.77
Rot. Bonds22

About 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile

4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 158115782) has the molecular formula C173H107F9N14 and a molecular weight of 2552.84 g/mol. Its IUPAC name is 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
PubChem CID158115782
Molecular FormulaC173H107F9N14
Molecular Weight2552.84 g/mol
Exact Mass2550.87
IUPAC Name4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2c(-c3ccc(C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C(F)(F)F)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C62H38F3N5.C56H34F3N5.C55H35F3N4/c1-39-13-17-43(18-14-39)52-35-49(61-68-56(45-9-5-3-6-10-45)37-57(69-61)46-11-7-4-8-12-46)36-53(44-21-27-50(28-22-44)62(63,64)65)60(52)70-58-31-25-47(41-19-15-40(38-66)16-20-41)33-54(58)55-34-48(26-32-59(55)70)42-23-29-51(67-2)30-24-42;1-35-17-20-37(21-18-35)46-31-42(55-62-49(39-11-5-3-6-12-39)33-50(63-55)40-13-7-4-8-14-40)32-47(38-22-25-43(26-23-38)56(57,58)59)54(46)64-52-16-10-9-15-45(52)48-30-41(24-28-53(48)64)44-27-19-36(34-60)29-51(44)61-2;1-35-17-19-37(20-18-35)46-32-42(54-60-49(39-11-5-3-6-12-39)34-50(61-54)40-13-7-4-8-14-40)33-47(38-21-26-43(27-22-38)55(56,57)58)53(46)62-51-16-10-9-15-45(51)48-31-41(25-30-52(48)62)36-23-28-44(59-2)29-24-36/h3-37H,1H3;3-33H,1H3;3-34H,1H3
InChIKeyFQZGXKVLBAZUSK-UHFFFAOYSA-N
XLogP47.77
TPSA152.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002552.84
LogP ≤ 547.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile with MolForge

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Related Compounds

4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 158421092
4-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile;4-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile;4-[5-(4,6-diphenylpyrimidin-2-yl)-3-(4-isocyanophenyl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 157289693
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656722
4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 158174471
4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
CID 155656675
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155447090
4-[9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile;4-[9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 159562864
4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 155656739
4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446450
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?
The IUPAC name of 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile (CID 158115782) is 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?
The canonical SMILES for 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2c(-c3ccc(C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C(F)(F)F)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccc(C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?
The InChIKey is FQZGXKVLBAZUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38F3N5.C56H34F3N5.C55H35F3N4/c1-39-13-17-43(18-14-39)52-35-49(61-68-56(45-9-5-3-6-10-45)37-57(69-61)46-11-7-4-8-12-46)36-53(44-21-27-50(28-22-44)62(63,64)65)60(52)70-58-31-25-47(41-19-15-40(38-66)16-20-41)33-54(58)55-34-48(26-32-59(55)70)42-23-29-51(67-2)30-24-42;1-35-17-20-37(21-18-35)46-31-42(55-62-49(39-11-5-3-6-12-39)33-50(63-55)40-13-7-4-8-14-40)32-47(38-22-25-43(26-23-38)56(57,58)59)54(46)64-52-16-10-9-15-45(52)48-30-41(24-28-53(48)64)44-27-19-36(34-60)29-51(44)61-2;1-35-17-19-37(20-18-35)46-32-42(54-60-49(39-11-5-3-6-12-39)34-50(61-54)40-13-7-4-8-14-40)33-47(38-21-26-43(27-22-38)55(56,57)58)53(46)62-51-16-10-9-15-45(51)48-31-41(25-30-52(48)62)36-23-28-44(59-2)29-24-36/h3-37H,1H3;3-33H,1H3;3-34H,1H3.
What are the key properties of 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?
4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 2552.84 g/mol, XLogP of 47.77, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-3-(4-isocyanophenyl)carbazole;4-[9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 158115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).