4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole

C183H108N20 — CID 159125835

IUPAC4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)ccc1-c1ccc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2[N+]#[C-])cc1.[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c(C#N)c2)cc1
InChIInChI=1S/2C61H35N7.C61H38N6/c1-63-46-24-30-58-52(34-46)53-35-47(64-2)25-31-59(53)68(58)49-28-32-60-54(36-49)51-15-9-10-16-57(51)67(60)48-26-21-39(22-27-48)44-23-29-50(45(33-44)38-62)40-17-19-42(20-18-40)56-37-55(41-11-5-3-6-12-41)65-61(66-56)43-13-7-4-8-14-43;1-64-56-34-46(55-36-54(44-18-14-39(37-62)15-19-44)65-61(66-55)45-20-16-40(38-63)17-21-45)28-32-49(56)43-24-22-41(23-25-43)42-26-29-47(30-27-42)67-59-13-7-4-10-52(59)53-35-48(31-33-60(53)67)68-57-11-5-2-8-50(57)51-9-3-6-12-58(51)68;1-39-18-31-58-51(34-39)52-36-46(62-2)26-32-59(52)67(58)48-29-33-60-53(37-48)50-16-10-11-17-57(50)66(60)47-27-23-41(24-28-47)49-30-25-45(35-56(49)63-3)40-19-21-43(22-20-40)55-38-54(42-12-6-4-7-13-42)64-61(65-55)44-14-8-5-9-15-44/h3-37H;2-36H;4-38H,1H3
InChIKeyKGGLGUSAQTYCGC-UHFFFAOYSA-N
MW2587.02 g/mol
LogP47.69
Rot. Bonds21

About 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole

4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole (PubChem CID 159125835) has the molecular formula C183H108N20 and a molecular weight of 2587.02 g/mol. Its IUPAC name is 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole.

Molecular Properties

Compound Name4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole
PubChem CID159125835
Molecular FormulaC183H108N20
Molecular Weight2587.02 g/mol
Exact Mass2584.91
IUPAC Name4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)ccc1-c1ccc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2[N+]#[C-])cc1.[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c(C#N)c2)cc1
InChIInChI=1S/2C61H35N7.C61H38N6/c1-63-46-24-30-58-52(34-46)53-35-47(64-2)25-31-59(53)68(58)49-28-32-60-54(36-49)51-15-9-10-16-57(51)67(60)48-26-21-39(22-27-48)44-23-29-50(45(33-44)38-62)40-17-19-42(20-18-40)56-37-55(41-11-5-3-6-12-41)65-61(66-56)43-13-7-4-8-14-43;1-64-56-34-46(55-36-54(44-18-14-39(37-62)15-19-44)65-61(66-55)45-20-16-40(38-63)17-21-45)28-32-49(56)43-24-22-41(23-25-43)42-26-29-47(30-27-42)67-59-13-7-4-10-52(59)53-35-48(31-33-60(53)67)68-57-11-5-2-8-50(57)51-9-3-6-12-58(51)68;1-39-18-31-58-51(34-39)52-36-46(62-2)26-32-59(52)67(58)48-29-33-60-53(37-48)50-16-10-11-17-57(50)66(60)47-27-23-41(24-28-47)49-30-25-45(35-56(49)63-3)40-19-21-43(22-20-40)55-38-54(42-12-6-4-7-13-42)64-61(65-55)44-14-8-5-9-15-44/h3-37H;2-36H;4-38H,1H3
InChIKeyKGGLGUSAQTYCGC-UHFFFAOYSA-N
XLogP47.69
TPSA200.09 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002587.02
LogP ≤ 547.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole with MolForge

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Related Compounds

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-3-isocyanophenyl]pyrimidin-4-yl]benzonitrile
CID 159647613
5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 140779506
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 126730086
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-4-isocyanobenzonitrile
CID 140779326
9-[6-(3-cyanocarbazol-9-yl)-9-[4-[3-cyano-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 126734523
9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734537
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
CID 140779361
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-isocyanobenzonitrile
CID 140779404
2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734782
5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-isocyanobenzonitrile
CID 140779438
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile
CID 140779542
9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734716

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole?
The IUPAC name of 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole (CID 159125835) is 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole.
What is the SMILES notation for 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole?
The canonical SMILES for 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole is [C-]#[N+]c1cc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)ccc1-c1ccc(-c2ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.[C-]#[N+]c1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2[N+]#[C-])cc1.[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c(C#N)c2)cc1.
What is the InChIKey of 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole?
The InChIKey is KGGLGUSAQTYCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C61H35N7.C61H38N6/c1-63-46-24-30-58-52(34-46)53-35-47(64-2)25-31-59(53)68(58)49-28-32-60-54(36-49)51-15-9-10-16-57(51)67(60)48-26-21-39(22-27-48)44-23-29-50(45(33-44)38-62)40-17-19-42(20-18-40)56-37-55(41-11-5-3-6-12-41)65-61(66-56)43-13-7-4-8-14-43;1-64-56-34-46(55-36-54(44-18-14-39(37-62)15-19-44)65-61(66-55)45-20-16-40(38-63)17-21-45)28-32-49(56)43-24-22-41(23-25-43)42-26-29-47(30-27-42)67-59-13-7-4-10-52(59)53-35-48(31-33-60(53)67)68-57-11-5-2-8-50(57)51-9-3-6-12-58(51)68;1-39-18-31-58-51(34-39)52-36-46(62-2)26-32-59(52)67(58)48-29-33-60-53(37-48)50-16-10-11-17-57(50)66(60)47-27-23-41(24-28-47)49-30-25-45(35-56(49)63-3)40-19-21-43(22-20-40)55-38-54(42-12-6-4-7-13-42)64-61(65-55)44-14-8-5-9-15-44/h3-37H;2-36H;4-38H,1H3.
What are the key properties of 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole?
4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole has a molecular weight of 2587.02 g/mol, XLogP of 47.69, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-3-isocyanophenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;5-[4-[3-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]phenyl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile;9-[9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-isocyanophenyl]phenyl]carbazol-3-yl]-3-isocyano-6-methylcarbazole is sourced from PubChem (CID 159125835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).