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

C45H23N5O — CID 129299848

IUPAC2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C45H23N5O/c46-24-27-22-35(32-15-9-10-28(25-47)44(32)49-37-16-5-1-11-29(37)30-12-2-6-17-38(30)49)36(26-48)40(23-27)50-39-18-7-3-13-31(39)33-20-21-42-43(45(33)50)34-14-4-8-19-41(34)51-42/h1-23H
InChIKeyGVZOYMCTXBMSQF-UHFFFAOYSA-N
MW649.71 g/mol
LogP11.06
Rot. Bonds3

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

2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile (PubChem CID 129299848) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile
PubChem CID129299848
Molecular FormulaC45H23N5O
Molecular Weight649.71 g/mol
Exact Mass649.19
IUPAC Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C45H23N5O/c46-24-27-22-35(32-15-9-10-28(25-47)44(32)49-37-16-5-1-11-29(37)30-12-2-6-17-38(30)49)36(26-48)40(23-27)50-39-18-7-3-13-31(39)33-20-21-42-43(45(33)50)34-14-4-8-19-41(34)51-42/h1-23H
InChIKeyGVZOYMCTXBMSQF-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 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile (CID 129299848) is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile is N#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile?
The InChIKey is GVZOYMCTXBMSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c46-24-27-22-35(32-15-9-10-28(25-47)44(32)49-37-16-5-1-11-29(37)30-12-2-6-17-38(30)49)36(26-48)40(23-27)50-39-18-7-3-13-31(39)33-20-21-42-43(45(33)50)34-14-4-8-19-41(34)51-42/h1-23H.
What are the key properties of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile?
2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-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 2-([1]benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 129299848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).