2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile

C50H26N4O2 — CID 129300362

IUPAC2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C50H26N4O2/c51-27-29-24-31(26-32(25-29)53-42-16-5-1-11-34(42)38-20-22-40-36-13-3-7-18-44(36)55-49(40)47(38)53)33-15-9-10-30(28-52)46(33)54-43-17-6-2-12-35(43)39-21-23-41-37-14-4-8-19-45(37)56-50(41)48(39)54/h1-26H
InChIKeyZBRGAMSXQIPDSI-UHFFFAOYSA-N
MW714.78 g/mol
LogP13.09
Rot. Bonds3

About 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile

2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile (PubChem CID 129300362) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
PubChem CID129300362
Molecular FormulaC50H26N4O2
Molecular Weight714.78 g/mol
Exact Mass714.21
IUPAC Name2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C50H26N4O2/c51-27-29-24-31(26-32(25-29)53-42-16-5-1-11-34(42)38-20-22-40-36-13-3-7-18-44(36)55-49(40)47(38)53)33-15-9-10-30(28-52)46(33)54-43-17-6-2-12-35(43)39-21-23-41-37-14-4-8-19-45(37)56-50(41)48(39)54/h1-26H
InChIKeyZBRGAMSXQIPDSI-UHFFFAOYSA-N
XLogP13.09
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
3-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129299824
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129291160
3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
CID 160530497
2-carbazol-9-yl-3-[3-cyano-5-(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)phenyl]benzonitrile
CID 129300180
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile
CID 140794021
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile
CID 140793922
8-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-6-cyanophenyl]dibenzofuran-2-carbonitrile;2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile;3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-dibenzofuran-2-ylbenzonitrile;8-[2-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]dibenzofuran-2-carbonitrile
CID 160750863
5-carbazol-9-yl-2-(1-dibenzofuran-4-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 163502048
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291271
12-(3-dibenzofuran-4-yl-5-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 171612099

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile?
The IUPAC name of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile (CID 129300362) is 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile?
The canonical SMILES for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile is N#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.
What is the InChIKey of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile?
The InChIKey is ZBRGAMSXQIPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2/c51-27-29-24-31(26-32(25-29)53-42-16-5-1-11-34(42)38-20-22-40-36-13-3-7-18-44(36)55-49(40)47(38)53)33-15-9-10-30(28-52)46(33)54-43-17-6-2-12-35(43)39-21-23-41-37-14-4-8-19-45(37)56-50(41)48(39)54/h1-26H.
What are the key properties of 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile?
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile has a molecular weight of 714.78 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile is sourced from PubChem (CID 129300362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).