4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile

C186H99N27 — CID 162066802

IUPAC4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C66H31N11.C63H38N8.C57H30N8/c1-71-51-20-12-19-45(28-51)54-33-48(58-35-57(42-14-7-5-8-15-42)75-66(76-58)43-16-9-6-10-17-43)32-53(44-18-11-13-40(25-44)36-67)65(54)77-61-23-21-46(63-49(38-69)26-41(37-68)27-59(63)73-3)30-55(61)56-31-47(22-24-62(56)77)64-50(39-70)29-52(72-2)34-60(64)74-4;1-65-50-29-17-28-47(35-50)53-38-49(56-39-55(42-19-6-2-7-20-42)66-60(67-56)43-21-8-3-9-22-43)37-52(46-27-16-18-41(34-46)40-64)59(53)71-57-31-15-14-30-51(57)54-36-48(32-33-58(54)71)63-69-61(44-23-10-4-11-24-44)68-62(70-63)45-25-12-5-13-26-45;1-60-44-21-13-20-40(27-44)48-31-42(51-33-50(37-15-6-4-7-16-37)63-57(64-51)38-17-8-5-9-18-38)30-47(39-19-12-14-36(26-39)34-58)56(48)65-53-23-11-10-22-46(53)49-29-41(24-25-54(49)65)55-43(35-59)28-45(61-2)32-52(55)62-3/h5-35H;2-39H;4-33H
InChIKeyZAOHQQSHSBYENJ-UHFFFAOYSA-N
MW2712.03 g/mol
LogP47.42
Rot. Bonds24

About 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile

4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 162066802) has the molecular formula C186H99N27 and a molecular weight of 2712.03 g/mol. Its IUPAC name is 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile
PubChem CID162066802
Molecular FormulaC186H99N27
Molecular Weight2712.03 g/mol
Exact Mass2709.86
IUPAC Name4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C66H31N11.C63H38N8.C57H30N8/c1-71-51-20-12-19-45(28-51)54-33-48(58-35-57(42-14-7-5-8-15-42)75-66(76-58)43-16-9-6-10-17-43)32-53(44-18-11-13-40(25-44)36-67)65(54)77-61-23-21-46(63-49(38-69)26-41(37-68)27-59(63)73-3)30-55(61)56-31-47(22-24-62(56)77)64-50(39-70)29-52(72-2)34-60(64)74-4;1-65-50-29-17-28-47(35-50)53-38-49(56-39-55(42-19-6-2-7-20-42)66-60(67-56)43-21-8-3-9-22-43)37-52(46-27-16-18-41(34-46)40-64)59(53)71-57-31-15-14-30-51(57)54-36-48(32-33-58(54)71)63-69-61(44-23-10-4-11-24-44)68-62(70-63)45-25-12-5-13-26-45;1-60-44-21-13-20-40(27-44)48-31-42(51-33-50(37-15-6-4-7-16-37)63-57(64-51)38-17-8-5-9-18-38)30-47(39-19-12-14-36(26-39)34-58)56(48)65-53-23-11-10-22-46(53)49-29-41(24-25-54(49)65)55-43(35-59)28-45(61-2)32-52(55)62-3/h5-35H;2-39H;4-33H
InChIKeyZAOHQQSHSBYENJ-UHFFFAOYSA-N
XLogP47.42
TPSA332.21 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002712.03
LogP ≤ 547.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile with MolForge

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Related Compounds

2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
CID 155656586
4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 155656723
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799
4-[9-[2-[3-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 155761362
5-[2-[3-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 155656827
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612
4-[9-[4-[3-[4-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 162500623
4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 158031666
2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
CID 155446849
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
CID 155656805

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile?
The IUPAC name of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile (CID 162066802) is 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc32)c1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.
What is the InChIKey of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile?
The InChIKey is ZAOHQQSHSBYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H31N11.C63H38N8.C57H30N8/c1-71-51-20-12-19-45(28-51)54-33-48(58-35-57(42-14-7-5-8-15-42)75-66(76-58)43-16-9-6-10-17-43)32-53(44-18-11-13-40(25-44)36-67)65(54)77-61-23-21-46(63-49(38-69)26-41(37-68)27-59(63)73-3)30-55(61)56-31-47(22-24-62(56)77)64-50(39-70)29-52(72-2)34-60(64)74-4;1-65-50-29-17-28-47(35-50)53-38-49(56-39-55(42-19-6-2-7-20-42)66-60(67-56)43-21-8-3-9-22-43)37-52(46-27-16-18-41(34-46)40-64)59(53)71-57-31-15-14-30-51(57)54-36-48(32-33-58(54)71)63-69-61(44-23-10-4-11-24-44)68-62(70-63)45-25-12-5-13-26-45;1-60-44-21-13-20-40(27-44)48-31-42(51-33-50(37-15-6-4-7-16-37)63-57(64-51)38-17-8-5-9-18-38)30-47(39-19-12-14-36(26-39)34-58)56(48)65-53-23-11-10-22-46(53)49-29-41(24-25-54(49)65)55-43(35-59)28-45(61-2)32-52(55)62-3/h5-35H;2-39H;4-33H.
What are the key properties of 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile?
4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 2712.03 g/mol, XLogP of 47.42, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-cyano-4,6-diisocyanophenyl)-9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile;2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile;3-[5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 162066802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).