3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile

C46H22N6O — CID 129290857

IUPAC3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c(C#N)cc1-c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c1C#N
InChIInChI=1S/C46H22N6O/c47-23-27-22-43(52-38-13-5-1-9-30(38)31-10-2-6-14-39(31)52)28(24-48)21-35(27)29-17-19-41(37(26-50)36(29)25-49)51-40-15-7-3-12-34(40)45-42(51)20-18-33-32-11-4-8-16-44(32)53-46(33)45/h1-22H
InChIKeyUHHLZEMJRDPLFV-UHFFFAOYSA-N
MW674.72 g/mol
LogP10.93
Rot. Bonds3

About 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile

3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile (PubChem CID 129290857) has the molecular formula C46H22N6O and a molecular weight of 674.72 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile
PubChem CID129290857
Molecular FormulaC46H22N6O
Molecular Weight674.72 g/mol
Exact Mass674.19
IUPAC Name3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c(C#N)cc1-c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c1C#N
InChIInChI=1S/C46H22N6O/c47-23-27-22-43(52-38-13-5-1-9-30(38)31-10-2-6-14-39(31)52)28(24-48)21-35(27)29-17-19-41(37(26-50)36(29)25-49)51-40-15-7-3-12-34(40)45-42(51)20-18-33-32-11-4-8-16-44(32)53-46(33)45/h1-22H
InChIKeyUHHLZEMJRDPLFV-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

4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-ylbenzene-1,2,3-tricarbonitrile
CID 129299852
4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-carbazol-9-ylphenyl]-2-phenylbenzene-1,3-dicarbonitrile
CID 139339834
3,6-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 121324543
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121328699
3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 121324616
3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 121324538
2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-carbazol-9-ylphenyl]benzonitrile
CID 139340059
2-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-5-phenylbenzonitrile
CID 139340001
2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139339954
6-([1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-yl-2-methanimidoylbenzonitrile
CID 121307110
2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153462675

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile (CID 129290857) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3ccccc32)c(C#N)cc1-c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c1C#N.
What is the InChIKey of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile?
The InChIKey is UHHLZEMJRDPLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22N6O/c47-23-27-22-43(52-38-13-5-1-9-30(38)31-10-2-6-14-39(31)52)28(24-48)21-35(27)29-17-19-41(37(26-50)36(29)25-49)51-40-15-7-3-12-34(40)45-42(51)20-18-33-32-11-4-8-16-44(32)53-46(33)45/h1-22H.
What are the key properties of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile?
3-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-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-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4-carbazol-9-yl-2,5-dicyanophenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 129290857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).