5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile

C44H24N4O — CID 140794217

IUPAC5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2)cc1C#N
InChIInChI=1S/C44H24N4O/c1-46-30-17-22-40-36(25-30)33-9-3-6-12-39(33)48(40)37-21-16-28(24-29(37)26-45)27-14-18-31(19-15-27)47-38-11-5-2-8-32(38)34-20-23-42-43(44(34)47)35-10-4-7-13-41(35)49-42/h2-25H
InChIKeyVSJRZZGKHNQBGM-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.87
Rot. Bonds3

About 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile

5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile (PubChem CID 140794217) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile
PubChem CID140794217
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2)cc1C#N
InChIInChI=1S/C44H24N4O/c1-46-30-17-22-40-36(25-30)33-9-3-6-12-39(33)48(40)37-21-16-28(24-29(37)26-45)27-14-18-31(19-15-27)47-38-11-5-2-8-32(38)34-20-23-42-43(44(34)47)35-10-4-7-13-41(35)49-42/h2-25H
InChIKeyVSJRZZGKHNQBGM-UHFFFAOYSA-N
XLogP11.87
TPSA51.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 140793986
9-[3-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822721
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile
CID 140793883
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
5-[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 129291132
2-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290851
2-(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153461878
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129291160
4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-2-isocyanophenyl]benzonitrile
CID 140794065
3-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[4-(2-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 129300022

Frequently Asked Questions

What is the IUPAC name of 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile?
The IUPAC name of 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile (CID 140794217) is 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile?
The canonical SMILES for 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2)cc1C#N.
What is the InChIKey of 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile?
The InChIKey is VSJRZZGKHNQBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c1-46-30-17-22-40-36(25-30)33-9-3-6-12-39(33)48(40)37-21-16-28(24-29(37)26-45)27-14-18-31(19-15-27)47-38-11-5-2-8-32(38)34-20-23-42-43(44(34)47)35-10-4-7-13-41(35)49-42/h2-25H.
What are the key properties of 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile?
5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile has a molecular weight of 624.70 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 140794217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).