3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile

C46H27N3 — CID 167336190

IUPAC3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C46H27N3/c1-48-41-28-30(29-47)27-40(31-23-25-33(26-24-31)49-42-21-11-9-15-34(42)35-16-10-12-22-43(35)49)46(41)45-38-19-7-5-17-36(38)44(32-13-3-2-4-14-32)37-18-6-8-20-39(37)45/h2-28H
InChIKeyCLOFNEJLTNQKNV-UHFFFAOYSA-N
MW621.74 g/mol
LogP12.51
Rot. Bonds4

About 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile

3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile (PubChem CID 167336190) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
PubChem CID167336190
Molecular FormulaC46H27N3
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C46H27N3/c1-48-41-28-30(29-47)27-40(31-23-25-33(26-24-31)49-42-21-11-9-15-34(42)35-16-10-12-22-43(35)49)46(41)45-38-19-7-5-17-36(38)44(32-13-3-2-4-14-32)37-18-6-8-20-39(37)45/h2-28H
InChIKeyCLOFNEJLTNQKNV-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

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
9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336515
4-carbazol-9-yl-3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanobenzonitrile
CID 155604271
2-(4-carbazol-9-ylphenyl)-4-isocyano-6-(10-phenylanthracen-9-yl)benzonitrile
CID 167336171
9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336378
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 158031666
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
5-carbazol-9-yl-2-isocyano-3-[4-(10-phenylanthracen-9-yl)phenyl]benzonitrile
CID 167336215
3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
CID 167336401
9-[4-[2-cyano-4-isocyano-6-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336615

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile?
The IUPAC name of 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile (CID 167336190) is 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile.
What is the SMILES notation for 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile?
The canonical SMILES for 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile?
The InChIKey is CLOFNEJLTNQKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c1-48-41-28-30(29-47)27-40(31-23-25-33(26-24-31)49-42-21-11-9-15-34(42)35-16-10-12-22-43(35)49)46(41)45-38-19-7-5-17-36(38)44(32-13-3-2-4-14-32)37-18-6-8-20-39(37)45/h2-28H.
What are the key properties of 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile?
3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)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 3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile is sourced from PubChem (CID 167336190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).