5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile

C57H30N6O — CID 146562458

IUPAC5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(-n3c4ccccc4c4ccccc43)c2C#N)cc1
InChIInChI=1S/C57H30N6O/c58-31-34-25-27-35(28-26-34)52-44(32-59)53(61-46-19-7-1-13-36(46)37-14-2-8-20-47(37)61)56(54(45(52)33-60)62-48-21-9-3-15-38(48)39-16-4-10-22-49(39)62)63-50-23-11-5-17-40(50)42-29-30-43-41-18-6-12-24-51(41)64-57(43)55(42)63/h1-30H
InChIKeyHKVGRLHAOWNMIY-UHFFFAOYSA-N
MW814.91 g/mol
LogP14.16
Rot. Bonds4

About 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile

5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile (PubChem CID 146562458) has the molecular formula C57H30N6O and a molecular weight of 814.91 g/mol. Its IUPAC name is 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
PubChem CID146562458
Molecular FormulaC57H30N6O
Molecular Weight814.91 g/mol
Exact Mass814.25
IUPAC Name5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(-n3c4ccccc4c4ccccc43)c2C#N)cc1
InChIInChI=1S/C57H30N6O/c58-31-34-25-27-35(28-26-34)52-44(32-59)53(61-46-19-7-1-13-36(46)37-14-2-8-20-47(37)61)56(54(45(52)33-60)62-48-21-9-3-15-38(48)39-16-4-10-22-49(39)62)63-50-23-11-5-17-40(50)42-29-30-43-41-18-6-12-24-51(41)64-57(43)55(42)63/h1-30H
InChIKeyHKVGRLHAOWNMIY-UHFFFAOYSA-N
XLogP14.16
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.91
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567049
2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282604
2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
CID 170001407
2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567101
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile
CID 121303127
2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167208960
2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile
CID 139550395
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
2,5-di(carbazol-9-yl)-4,6-di(dibenzofuran-3-yl)benzene-1,3-dicarbonitrile
CID 164819680
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
2-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(5-cyano-2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 170253811

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile (CID 146562458) is 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)c(-n3c4ccccc4c4ccccc43)c2C#N)cc1.
What is the InChIKey of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile?
The InChIKey is HKVGRLHAOWNMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N6O/c58-31-34-25-27-35(28-26-34)52-44(32-59)53(61-46-19-7-1-13-36(46)37-14-2-8-20-47(37)61)56(54(45(52)33-60)62-48-21-9-3-15-38(48)39-16-4-10-22-49(39)62)63-50-23-11-5-17-40(50)42-29-30-43-41-18-6-12-24-51(41)64-57(43)55(42)63/h1-30H.
What are the key properties of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile?
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile has a molecular weight of 814.91 g/mol, XLogP of 14.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).