9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

C47H26N4 — CID 167336646

IUPAC9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C47H26N4/c1-50-42-27-31(29-49)26-40(32-20-22-34(23-21-32)51-43-18-10-9-13-35(43)41-25-30(28-48)19-24-44(41)51)47(42)46-38-16-7-5-14-36(38)45(33-11-3-2-4-12-33)37-15-6-8-17-39(37)46/h2-27H
InChIKeyMPHJNTADYCSHOF-UHFFFAOYSA-N
MW646.75 g/mol
LogP12.39
Rot. Bonds4

About 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 167336646) has the molecular formula C47H26N4 and a molecular weight of 646.75 g/mol. Its IUPAC name is 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID167336646
Molecular FormulaC47H26N4
Molecular Weight646.75 g/mol
Exact Mass646.22
IUPAC Name9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C47H26N4/c1-50-42-27-31(29-49)26-40(32-20-22-34(23-21-32)51-43-18-10-9-13-35(43)41-25-30(28-48)19-24-44(41)51)47(42)46-38-16-7-5-14-36(38)45(33-11-3-2-4-12-33)37-15-6-8-17-39(37)46/h2-27H
InChIKeyMPHJNTADYCSHOF-UHFFFAOYSA-N
XLogP12.39
TPSA56.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
CID 167336190
9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336515
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
9-[4-[2-cyano-4-isocyano-6-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336615
3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile
CID 167336384
9-[3-cyano-5-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336187
9-[4-(4,5-diisocyano-2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318851
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
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-[3-cyano-4-[4-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336350
4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile
CID 140903301

Frequently Asked Questions

What is the IUPAC name of 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 167336646) is 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is MPHJNTADYCSHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N4/c1-50-42-27-31(29-49)26-40(32-20-22-34(23-21-32)51-43-18-10-9-13-35(43)41-25-30(28-48)19-24-44(41)51)47(42)46-38-16-7-5-14-36(38)45(33-11-3-2-4-12-33)37-15-6-8-17-39(37)46/h2-27H.
What are the key properties of 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 646.75 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167336646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).