5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile

C46H27N3 — CID 167336215

IUPAC5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1c(C#N)cc(-n2c3ccccc3c3ccccc32)cc1-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C46H27N3/c1-48-46-33(29-47)27-34(49-42-21-11-9-15-35(42)36-16-10-12-22-43(36)49)28-41(46)30-23-25-32(26-24-30)45-39-19-7-5-17-37(39)44(31-13-3-2-4-14-31)38-18-6-8-20-40(38)45/h2-28H
InChIKeyGXHBNENMVYTGTG-UHFFFAOYSA-N
MW621.74 g/mol
LogP12.51
Rot. Bonds4

About 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile

5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile (PubChem CID 167336215) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile
PubChem CID167336215
Molecular FormulaC46H27N3
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1c(C#N)cc(-n2c3ccccc3c3ccccc32)cc1-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C46H27N3/c1-48-46-33(29-47)27-34(49-42-21-11-9-15-35(42)36-16-10-12-22-43(36)49)28-41(46)30-23-25-32(26-24-30)45-39-19-7-5-17-37(39)44(31-13-3-2-4-14-31)38-18-6-8-20-40(38)45/h2-28H
InChIKeyGXHBNENMVYTGTG-UHFFFAOYSA-N
XLogP12.51
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-carbazol-9-ylphenyl)-4-isocyano-6-(10-phenylanthracen-9-yl)benzonitrile
CID 167336171
3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
CID 167336190
4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile
CID 155605175
9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336378
3-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile
CID 155604027
2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596877
9-[4-[2-cyano-4-isocyano-6-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336615
9-[3-cyano-4-[4-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336350
4-carbazol-9-yl-5-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 167336451
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646
3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile
CID 167336384
2-carbazol-9-yl-5-[4-[2-(10-phenylanthracen-9-yl)phenyl]phenyl]benzonitrile
CID 167336282

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile?
The IUPAC name of 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile (CID 167336215) is 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile?
The canonical SMILES for 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile is [C-]#[N+]c1c(C#N)cc(-n2c3ccccc3c3ccccc32)cc1-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile?
The InChIKey is GXHBNENMVYTGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c1-48-46-33(29-47)27-34(49-42-21-11-9-15-35(42)36-16-10-12-22-43(36)49)28-41(46)30-23-25-32(26-24-30)45-39-19-7-5-17-37(39)44(31-13-3-2-4-14-31)38-18-6-8-20-40(38)45/h2-28H.
What are the key properties of 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile?
5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile has a molecular weight of 621.74 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 167336215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).