2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

C65H37N9 — CID 158698213

IUPAC2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc([N+]#[C-])cc5)cc4n(-c4cc(-c5nc(C)cc(C)n5)c(-n5c6cc(-c7ccc(C#N)cc7)ccc6c6ccc(-c7ccc([N+]#[C-])cc7)cc65)cc4C#N)c3c2)cc1
InChIInChI=1S/C65H37N9/c1-39-30-40(2)72-65(71-39)58-36-59(73-60-31-47(43-10-20-51(68-3)21-11-43)17-26-54(60)55-27-18-48(32-61(55)73)44-12-22-52(69-4)23-13-44)50(38-67)35-64(58)74-62-33-46(42-8-6-41(37-66)7-9-42)16-28-56(62)57-29-19-49(34-63(57)74)45-14-24-53(70-5)25-15-45/h6-36H,1-2H3
InChIKeyRVEYVFXZXAVFQF-UHFFFAOYSA-N
MW944.07 g/mol
LogP17.02
Rot. Bonds7

About 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (PubChem CID 158698213) has the molecular formula C65H37N9 and a molecular weight of 944.07 g/mol. Its IUPAC name is 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
PubChem CID158698213
Molecular FormulaC65H37N9
Molecular Weight944.07 g/mol
Exact Mass943.32
IUPAC Name2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc([N+]#[C-])cc5)cc4n(-c4cc(-c5nc(C)cc(C)n5)c(-n5c6cc(-c7ccc(C#N)cc7)ccc6c6ccc(-c7ccc([N+]#[C-])cc7)cc65)cc4C#N)c3c2)cc1
InChIInChI=1S/C65H37N9/c1-39-30-40(2)72-65(71-39)58-36-59(73-60-31-47(43-10-20-51(68-3)21-11-43)17-26-54(60)55-27-18-48(32-61(55)73)44-12-22-52(69-4)23-13-44)50(38-67)35-64(58)74-62-33-46(42-8-6-41(37-66)7-9-42)16-28-56(62)57-29-19-49(34-63(57)74)45-14-24-53(70-5)25-15-45/h6-36H,1-2H3
InChIKeyRVEYVFXZXAVFQF-UHFFFAOYSA-N
XLogP17.02
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.07
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile
CID 157071593
5-[9-[4-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-dimethylpyrimidin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155217506
4-[9-[2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-(4,6-dimethylpyrimidin-2-yl)-4-isocyanophenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-4-isocyanophenyl]carbazol-3-yl]benzonitrile;4-[9-[5-(4,6-dimethylpyrimidin-2-yl)-4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzonitrile
CID 160689550
3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155014684
2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729193
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217429
4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
CID 164784541
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile;3,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile;3-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]benzonitrile;3-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)-5-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 159022948
3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158785105
5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155014756
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 162119976
9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 155646678

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (CID 158698213) is 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc([N+]#[C-])cc5)cc4n(-c4cc(-c5nc(C)cc(C)n5)c(-n5c6cc(-c7ccc(C#N)cc7)ccc6c6ccc(-c7ccc([N+]#[C-])cc7)cc65)cc4C#N)c3c2)cc1.
What is the InChIKey of 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The InChIKey is RVEYVFXZXAVFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N9/c1-39-30-40(2)72-65(71-39)58-36-59(73-60-31-47(43-10-20-51(68-3)21-11-43)17-26-54(60)55-27-18-48(32-61(55)73)44-12-22-52(69-4)23-13-44)50(38-67)35-64(58)74-62-33-46(42-8-6-41(37-66)7-9-42)16-28-56(62)57-29-19-49(34-63(57)74)45-14-24-53(70-5)25-15-45/h6-36H,1-2H3.
What are the key properties of 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile has a molecular weight of 944.07 g/mol, XLogP of 17.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 158698213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).