3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile

C46H22N6O — CID 129300340

IUPAC3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)cc(-c2cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc(C#N)c2C#N)c1C#N
InChIInChI=1S/C46H22N6O/c47-23-27-17-29(51-41-13-5-1-9-31(41)32-10-2-6-14-42(32)51)19-35(39(27)25-49)36-20-30(18-28(24-48)40(36)26-50)52-43-15-7-3-11-33(43)37-22-46-38(21-44(37)52)34-12-4-8-16-45(34)53-46/h1-22H
InChIKeyTVRLXMGHHXFEQE-UHFFFAOYSA-N
MW674.72 g/mol
LogP10.93
Rot. Bonds3

About 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile

3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile (PubChem CID 129300340) has the molecular formula C46H22N6O and a molecular weight of 674.72 g/mol. Its IUPAC name is 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
PubChem CID129300340
Molecular FormulaC46H22N6O
Molecular Weight674.72 g/mol
Exact Mass674.19
IUPAC Name3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)cc(-c2cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc(C#N)c2C#N)c1C#N
InChIInChI=1S/C46H22N6O/c47-23-27-17-29(51-41-13-5-1-9-31(41)32-10-2-6-14-42(32)51)19-35(39(27)25-49)36-20-30(18-28(24-48)40(36)26-50)52-43-15-7-3-11-33(43)37-22-46-38(21-44(37)52)34-12-4-8-16-45(34)53-46/h1-22H
InChIKeyTVRLXMGHHXFEQE-UHFFFAOYSA-N
XLogP10.93
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-2-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167401604
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile
CID 129291049
2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2,6-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129300213
2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 163559346
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile
CID 139339701
5-carbazol-9-yl-3-[2-(2-carbazol-9-ylphenyl)phenyl]benzene-1,2-dicarbonitrile
CID 155080659
4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]benzonitrile
CID 129300231
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149
4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 174169849
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-3-methylbenzonitrile
CID 122435784

Frequently Asked Questions

What is the IUPAC name of 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile (CID 129300340) is 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3ccccc32)cc(-c2cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc(C#N)c2C#N)c1C#N.
What is the InChIKey of 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile?
The InChIKey is TVRLXMGHHXFEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22N6O/c47-23-27-17-29(51-41-13-5-1-9-31(41)32-10-2-6-14-42(32)51)19-35(39(27)25-49)36-20-30(18-28(24-48)40(36)26-50)52-43-15-7-3-11-33(43)37-22-46-38(21-44(37)52)34-12-4-8-16-45(34)53-46/h1-22H.
What are the key properties of 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile?
3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile has a molecular weight of 674.72 g/mol, XLogP of 10.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 129300340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).