3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile

C44H26N4 — CID 155604027

IUPAC3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1-c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-44-31(28-45)26-30(29-22-24-32(25-23-29)47-39-17-7-2-12-33(39)34-13-3-8-18-40(34)47)27-38(44)37-16-6-11-21-43(37)48-41-19-9-4-14-35(41)36-15-5-10-20-42(36)48/h2-27H
InChIKeyZFFQRJPTEAGFRG-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile

3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile (PubChem CID 155604027) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile.

Molecular Properties

Compound Name3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile
PubChem CID155604027
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1-c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-44-31(28-45)26-30(29-22-24-32(25-23-29)47-39-17-7-2-12-33(39)34-13-3-8-18-40(34)47)27-38(44)37-16-6-11-21-43(37)48-41-19-9-4-14-35(41)36-15-5-10-20-42(36)48/h2-27H
InChIKeyZFFQRJPTEAGFRG-UHFFFAOYSA-N
XLogP11.64
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile
CID 155603846
4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile
CID 155605175
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947
3-(2-carbazol-9-ylphenyl)-2-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604462
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081374
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155080883
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604643
9-[2-[4-(4-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 155081310
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617
5-(5-carbazol-9-yl-2-cyanophenyl)-2-(2-carbazol-9-ylphenyl)benzonitrile
CID 155080790
4-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 155080495

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile?
The IUPAC name of 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile (CID 155604027) is 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile.
What is the SMILES notation for 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile?
The canonical SMILES for 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1-c1ccccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile?
The InChIKey is ZFFQRJPTEAGFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-44-31(28-45)26-30(29-22-24-32(25-23-29)47-39-17-7-2-12-33(39)34-13-3-8-18-40(34)47)27-38(44)37-16-6-11-21-43(37)48-41-19-9-4-14-35(41)36-15-5-10-20-42(36)48/h2-27H.
What are the key properties of 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile?
3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile has a molecular weight of 610.72 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile is sourced from PubChem (CID 155604027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).