5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile

C50H29N5 — CID 140793800

IUPAC5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c(C#N)c1
InChIInChI=1S/C50H29N5/c1-52-33-26-27-34(32(30-33)31-51)41-28-29-48(53-42-20-8-2-14-35(42)36-15-3-9-21-43(36)53)50(55-46-24-12-6-18-39(46)40-19-7-13-25-47(40)55)49(41)54-44-22-10-4-16-37(44)38-17-5-11-23-45(38)54/h2-30H
InChIKeyWPXJPINUUQJBBA-UHFFFAOYSA-N
MW699.82 g/mol
LogP13.07
Rot. Bonds4

About 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile

5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile (PubChem CID 140793800) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile
PubChem CID140793800
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c(C#N)c1
InChIInChI=1S/C50H29N5/c1-52-33-26-27-34(32(30-33)31-51)41-28-29-48(53-42-20-8-2-14-35(42)36-15-3-9-21-43(36)53)50(55-46-24-12-6-18-39(46)40-19-7-13-25-47(40)55)49(41)54-44-22-10-4-16-37(44)38-17-5-11-23-45(38)54/h2-30H
InChIKeyWPXJPINUUQJBBA-UHFFFAOYSA-N
XLogP13.07
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 513.07
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

5-isocyano-2-[2,3,5-tri(carbazol-9-yl)phenyl]benzonitrile
CID 140793795
9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole
CID 140793787
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155603662
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603953
9-[2-(2-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[4-cyano-2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158250741
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302
4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 161236433
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604994
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile (CID 140793800) is 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c(C#N)c1.
What is the InChIKey of 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile?
The InChIKey is WPXJPINUUQJBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-52-33-26-27-34(32(30-33)31-51)41-28-29-48(53-42-20-8-2-14-35(42)36-15-3-9-21-43(36)53)50(55-46-24-12-6-18-39(46)40-19-7-13-25-47(40)55)49(41)54-44-22-10-4-16-37(44)38-17-5-11-23-45(38)54/h2-30H.
What are the key properties of 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile?
5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile has a molecular weight of 699.82 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 140793800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).