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

C45H23N5O — CID 129291067

IUPAC4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1C#N
InChIInChI=1S/C45H23N5O/c46-24-27-22-35(29-14-9-18-40(36(29)26-48)49-37-15-5-1-10-30(37)31-11-2-6-16-38(31)49)41(23-28(27)25-47)50-39-17-7-3-12-32(39)33-20-21-43-44(45(33)50)34-13-4-8-19-42(34)51-43/h1-23H
InChIKeyOOLYQLPVDLFRIU-UHFFFAOYSA-N
MW649.71 g/mol
LogP11.06
Rot. Bonds3

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

4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile (PubChem CID 129291067) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile
PubChem CID129291067
Molecular FormulaC45H23N5O
Molecular Weight649.71 g/mol
Exact Mass649.19
IUPAC Name4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1C#N
InChIInChI=1S/C45H23N5O/c46-24-27-22-35(29-14-9-18-40(36(29)26-48)49-37-15-5-1-10-30(37)31-11-2-6-16-38(31)49)41(23-28(27)25-47)50-39-17-7-3-12-32(39)33-20-21-43-44(45(33)50)34-13-4-8-19-42(34)51-43/h1-23H
InChIKeyOOLYQLPVDLFRIU-UHFFFAOYSA-N
XLogP11.06
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile (CID 129291067) is 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile is N#Cc1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1C#N.
What is the InChIKey of 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile?
The InChIKey is OOLYQLPVDLFRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c46-24-27-22-35(29-14-9-18-40(36(29)26-48)49-37-15-5-1-10-30(37)31-11-2-6-16-38(31)49)41(23-28(27)25-47)50-39-17-7-3-12-32(39)33-20-21-43-44(45(33)50)34-13-4-8-19-42(34)51-43/h1-23H.
What are the key properties of 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile?
4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile has a molecular weight of 649.71 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 129291067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).