4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile

C51H30N4 — CID 167403562

IUPAC4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3C5c3ccccc3)cc2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C51H30N4/c1-53-44-30-32(31-52)29-43(50(44)55-46-21-11-7-15-36(46)37-16-8-12-22-47(37)55)33-23-25-35(26-24-33)54-45-20-10-9-17-38(45)41-27-28-42-48(34-13-3-2-4-14-34)39-18-5-6-19-40(39)49(42)51(41)54/h2-30,48H
InChIKeyPKKMCIKOPLRAEC-UHFFFAOYSA-N
MW698.83 g/mol
LogP13.13
Rot. Bonds4

About 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile

4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile (PubChem CID 167403562) has the molecular formula C51H30N4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile
PubChem CID167403562
Molecular FormulaC51H30N4
Molecular Weight698.83 g/mol
Exact Mass698.25
IUPAC Name4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3C5c3ccccc3)cc2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C51H30N4/c1-53-44-30-32(31-52)29-43(50(44)55-46-21-11-7-15-36(46)37-16-8-12-22-47(37)55)33-23-25-35(26-24-33)54-45-20-10-9-17-38(45)41-27-28-42-48(34-13-3-2-4-14-34)39-18-5-6-19-40(39)49(42)51(41)54/h2-30,48H
InChIKeyPKKMCIKOPLRAEC-UHFFFAOYSA-N
XLogP13.13
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile
CID 163449231
4-carbazol-9-yl-3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanobenzonitrile
CID 155604271
4-carbazol-9-yl-3-isocyano-5-(4-triphenylsilylphenyl)benzonitrile
CID 153318635
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155603718
3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
CID 167336190
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
3-[4-[4-[4-(3-cyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(12-phenyl-7H-indeno[1,2-a]carbazol-7-yl)phenyl]benzonitrile
CID 169035789
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603982
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile?
The IUPAC name of 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile (CID 167403562) is 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile?
The canonical SMILES for 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4ccc5c(c43)-c3ccccc3C5c3ccccc3)cc2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile?
The InChIKey is PKKMCIKOPLRAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4/c1-53-44-30-32(31-52)29-43(50(44)55-46-21-11-7-15-36(46)37-16-8-12-22-47(37)55)33-23-25-35(26-24-33)54-45-20-10-9-17-38(45)41-27-28-42-48(34-13-3-2-4-14-34)39-18-5-6-19-40(39)49(42)51(41)54/h2-30,48H.
What are the key properties of 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile?
4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile has a molecular weight of 698.83 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile is sourced from PubChem (CID 167403562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).