3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile

C50H26N4O2 — CID 129291177

IUPAC3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc1-c1c(C#N)cccc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C50H26N4O2/c51-27-29-10-9-17-43(54-42-16-6-2-12-34(42)38-23-25-40-36-14-4-8-19-45(36)56-50(40)48(38)54)46(29)32-21-20-31(26-30(32)28-52)53-41-15-5-1-11-33(41)37-22-24-39-35-13-3-7-18-44(35)55-49(39)47(37)53/h1-26H
InChIKeyWAKMDBWXPKGZPT-UHFFFAOYSA-N
MW714.78 g/mol
LogP13.09
Rot. Bonds3

About 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile

3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile (PubChem CID 129291177) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile.

Molecular Properties

Compound Name3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
PubChem CID129291177
Molecular FormulaC50H26N4O2
Molecular Weight714.78 g/mol
Exact Mass714.21
IUPAC Name3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc1-c1c(C#N)cccc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C50H26N4O2/c51-27-29-10-9-17-43(54-42-16-6-2-12-34(42)38-23-25-40-36-14-4-8-19-45(36)56-50(40)48(38)54)46(29)32-21-20-31(26-30(32)28-52)53-41-15-5-1-11-33(41)37-22-24-39-35-13-3-7-18-44(35)55-49(39)47(37)53/h1-26H
InChIKeyWAKMDBWXPKGZPT-UHFFFAOYSA-N
XLogP13.09
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(9-dibenzofuran-4-ylcarbazol-3-yl)carbazole-1-carbonitrile
CID 118396693
2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139339954
12-[6,10-bis([1]benzofuro[2,3-a]carbazol-12-yl)triphenylen-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 122548582
9-(6-cyanodibenzofuran-2-yl)carbazole-1-carbonitrile
CID 122498876
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile
CID 140794102
3-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129299824
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129300362
2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
CID 166987592
8-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-6-cyanophenyl]dibenzofuran-2-carbonitrile;2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile;3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-dibenzofuran-2-ylbenzonitrile;8-[2-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]dibenzofuran-2-carbonitrile
CID 160750863
3-carbazol-9-yl-2-[4-(4-carbazol-9-yl-2-cyanophenyl)phenyl]benzonitrile
CID 155079568
5-carbazol-9-yl-2-dibenzofuran-4-yloxybenzonitrile
CID 146374095

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile?
The IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile (CID 129291177) is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile.
What is the SMILES notation for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile?
The canonical SMILES for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)ccc1-c1c(C#N)cccc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.
What is the InChIKey of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile?
The InChIKey is WAKMDBWXPKGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2/c51-27-29-10-9-17-43(54-42-16-6-2-12-34(42)38-23-25-40-36-14-4-8-19-45(36)56-50(40)48(38)54)46(29)32-21-20-31(26-30(32)28-52)53-41-15-5-1-11-33(41)37-22-24-39-35-13-3-7-18-44(35)55-49(39)47(37)53/h1-26H.
What are the key properties of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile?
3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile has a molecular weight of 714.78 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-2-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile is sourced from PubChem (CID 129291177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).