2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile

C44H22N4O2 — CID 163559346

IUPAC2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(C#N)c1-n1c2ccccc2c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C44H22N4O2/c45-23-25-17-18-37(47-35-13-5-1-9-26(35)30-21-42-32(19-38(30)47)28-11-3-7-15-40(28)49-42)34(24-46)44(25)48-36-14-6-2-10-27(36)31-22-43-33(20-39(31)48)29-12-4-8-16-41(29)50-43/h1-22H
InChIKeySZRSCUKPRBRUDX-UHFFFAOYSA-N
MW638.69 g/mol
LogP11.42
Rot. Bonds2

About 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile

2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile (PubChem CID 163559346) has the molecular formula C44H22N4O2 and a molecular weight of 638.69 g/mol. Its IUPAC name is 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
PubChem CID163559346
Molecular FormulaC44H22N4O2
Molecular Weight638.69 g/mol
Exact Mass638.17
IUPAC Name2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(C#N)c1-n1c2ccccc2c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C44H22N4O2/c45-23-25-17-18-37(47-35-13-5-1-9-26(35)30-21-42-32(19-38(30)47)28-11-3-7-15-40(28)49-42)34(24-46)44(25)48-36-14-6-2-10-27(36)31-22-43-33(20-39(31)48)29-12-4-8-16-41(29)50-43/h1-22H
InChIKeySZRSCUKPRBRUDX-UHFFFAOYSA-N
XLogP11.42
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile
CID 129291049
4-benzo[b]carbazol-5-yl-2-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121329133
3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile
CID 167415893
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572233
4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]benzonitrile
CID 129300231
3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 129300340
3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300208
3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile
CID 167381379
4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 174169849
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
3-([1]benzofuro[2,3-b]carbazol-7-yl)-6-(2-carbazol-9-yl-5-cyanophenyl)benzene-1,2-dicarbonitrile
CID 129291008

Frequently Asked Questions

What is the IUPAC name of 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile (CID 163559346) is 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile is N#Cc1ccc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(C#N)c1-n1c2ccccc2c2cc3oc4ccccc4c3cc21.
What is the InChIKey of 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile?
The InChIKey is SZRSCUKPRBRUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4O2/c45-23-25-17-18-37(47-35-13-5-1-9-26(35)30-21-42-32(19-38(30)47)28-11-3-7-15-40(28)49-42)34(24-46)44(25)48-36-14-6-2-10-27(36)31-22-43-33(20-39(31)48)29-12-4-8-16-41(29)50-43/h1-22H.
What are the key properties of 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile?
2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile has a molecular weight of 638.69 g/mol, XLogP of 11.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 163559346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).