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

C44H24N4O — CID 140794102

IUPAC2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2cccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H24N4O/c1-46-37-24-28(26-45)36(25-41(37)48-39-18-7-2-13-30(39)31-14-3-8-19-40(31)48)27-11-10-12-29(23-27)47-38-17-6-4-15-32(38)34-21-22-35-33-16-5-9-20-42(33)49-44(35)43(34)47/h2-25H
InChIKeyDDLVHOXBDSYCOV-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.87
Rot. Bonds3

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

2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile (PubChem CID 140794102) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile
PubChem CID140794102
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2cccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)cc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H24N4O/c1-46-37-24-28(26-45)36(25-41(37)48-39-18-7-2-13-30(39)31-14-3-8-19-40(31)48)27-11-10-12-29(23-27)47-38-17-6-4-15-32(38)34-21-22-35-33-16-5-9-20-42(33)49-44(35)43(34)47/h2-25H
InChIKeyDDLVHOXBDSYCOV-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[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile
CID 140793922
2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]benzonitrile
CID 140794156
12-[3-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140793949
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile
CID 140794021
3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 129291177
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922155
3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
CID 160530497
2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]phenyl]-3-isocyanobenzonitrile
CID 153411275
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile
CID 153462287

Frequently Asked Questions

What is the IUPAC name of 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile?
The IUPAC name of 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile (CID 140794102) is 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile.
What is the SMILES notation for 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile?
The canonical SMILES for 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-c2cccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c2)cc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile?
The InChIKey is DDLVHOXBDSYCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c1-46-37-24-28(26-45)36(25-41(37)48-39-18-7-2-13-30(39)31-14-3-8-19-40(31)48)27-11-10-12-29(23-27)47-38-17-6-4-15-32(38)34-21-22-35-33-16-5-9-20-42(33)49-44(35)43(34)47/h2-25H.
What are the key properties of 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile?
2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile 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 2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile is sourced from PubChem (CID 140794102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).