3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile

C56H33N5 — CID 140878302

IUPAC3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2c(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c(-c3cccc(C#N)c3)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C56H33N5/c1-58-39-19-15-18-38(33-39)55-53(60-48-28-10-4-22-42(48)43-23-5-11-29-49(43)60)34-52(59-46-26-8-2-20-40(46)41-21-3-9-27-47(41)59)54(37-17-14-16-36(32-37)35-57)56(55)61-50-30-12-6-24-44(50)45-25-7-13-31-51(45)61/h2-34H
InChIKeyIHSSFCXDZXSXMY-UHFFFAOYSA-N
MW775.92 g/mol
LogP14.73
Rot. Bonds5

About 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile

3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 140878302) has the molecular formula C56H33N5 and a molecular weight of 775.92 g/mol. Its IUPAC name is 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
PubChem CID140878302
Molecular FormulaC56H33N5
Molecular Weight775.92 g/mol
Exact Mass775.27
IUPAC Name3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2c(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c(-c3cccc(C#N)c3)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C56H33N5/c1-58-39-19-15-18-38(33-39)55-53(60-48-28-10-4-22-42(48)43-23-5-11-29-49(43)60)34-52(59-46-26-8-2-20-40(46)41-21-3-9-27-47(41)59)54(37-17-14-16-36(32-37)35-57)56(55)61-50-30-12-6-24-44(50)45-25-7-13-31-51(45)61/h2-34H
InChIKeyIHSSFCXDZXSXMY-UHFFFAOYSA-N
XLogP14.73
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 160512308
4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302885
3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
CID 139554104
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846724
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799
4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 154603260
3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153486386
3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035863
3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 162119976

Frequently Asked Questions

What is the IUPAC name of 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (CID 140878302) is 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2c(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c(-c3cccc(C#N)c3)c2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
The InChIKey is IHSSFCXDZXSXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5/c1-58-39-19-15-18-38(33-39)55-53(60-48-28-10-4-22-42(48)43-23-5-11-29-49(43)60)34-52(59-46-26-8-2-20-40(46)41-21-3-9-27-47(41)59)54(37-17-14-16-36(32-37)35-57)56(55)61-50-30-12-6-24-44(50)45-25-7-13-31-51(45)61/h2-34H.
What are the key properties of 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile?
3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 775.92 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 140878302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).