9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile

C44H22N4O2 — CID 140822958

IUPAC9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2oc3cc4c5ccccc5n(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(C#N)ccc98)cc7c6c5)c4cc3c2c1
InChIInChI=1S/C44H22N4O2/c1-46-26-11-15-41-33(19-26)36-22-40-32(23-44(36)50-41)30-7-3-5-9-38(30)48(40)28-13-17-43-35(21-28)34-20-27(12-16-42(34)49-43)47-37-8-4-2-6-29(37)31-18-25(24-45)10-14-39(31)47/h2-23H
InChIKeyQFTJAWGOLBNLSM-UHFFFAOYSA-N
MW638.69 g/mol
LogP12.10
Rot. Bonds2

About 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile

9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile (PubChem CID 140822958) has the molecular formula C44H22N4O2 and a molecular weight of 638.69 g/mol. Its IUPAC name is 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
PubChem CID140822958
Molecular FormulaC44H22N4O2
Molecular Weight638.69 g/mol
Exact Mass638.17
IUPAC Name9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2oc3cc4c5ccccc5n(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(C#N)ccc98)cc7c6c5)c4cc3c2c1
InChIInChI=1S/C44H22N4O2/c1-46-26-11-15-41-33(19-26)36-22-40-32(23-44(36)50-41)30-7-3-5-9-38(30)48(40)28-13-17-43-35(21-28)34-20-27(12-16-42(34)49-43)47-37-8-4-2-6-29(37)31-18-25(24-45)10-14-39(31)47/h2-23H
InChIKeyQFTJAWGOLBNLSM-UHFFFAOYSA-N
XLogP12.10
TPSA64.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile 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

9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823103
9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755
9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140850520
9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
CID 162022797
9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140822776
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile;3-(2-pyridin-2-ylphenyl)-9-[3-[3-(2-pyridin-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
CID 159338990
9-[3-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822721
4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
CID 118259408
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774

Frequently Asked Questions

What is the IUPAC name of 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile (CID 140822958) is 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2oc3cc4c5ccccc5n(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(C#N)ccc98)cc7c6c5)c4cc3c2c1.
What is the InChIKey of 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile?
The InChIKey is QFTJAWGOLBNLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4O2/c1-46-26-11-15-41-33(19-26)36-22-40-32(23-44(36)50-41)30-7-3-5-9-38(30)48(40)28-13-17-43-35(21-28)34-20-27(12-16-42(34)49-43)47-37-8-4-2-6-29(37)31-18-25(24-45)10-14-39(31)47/h2-23H.
What are the key properties of 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile?
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile has a molecular weight of 638.69 g/mol, XLogP of 12.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 140822958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).