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

C44H22N4O2 — CID 166572233

IUPAC2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C44H22N4O2/c45-23-25-17-20-35(47-33-13-5-1-9-26(33)28-18-21-38-40(43(28)47)30-11-3-7-15-36(30)49-38)32(24-46)42(25)48-34-14-6-2-10-27(34)29-19-22-39-41(44(29)48)31-12-4-8-16-37(31)50-39/h1-22H
InChIKeyJNFGCIAPZMUHKG-UHFFFAOYSA-N
MW638.69 g/mol
LogP11.42
Rot. Bonds2

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

2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 166572233) 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-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
PubChem CID166572233
Molecular FormulaC44H22N4O2
Molecular Weight638.69 g/mol
Exact Mass638.17
IUPAC Name2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C44H22N4O2/c45-23-25-17-20-35(47-33-13-5-1-9-26(33)28-18-21-38-40(43(28)47)30-11-3-7-15-36(30)49-38)32(24-46)42(25)48-34-14-6-2-10-27(34)29-19-22-39-41(44(29)48)31-12-4-8-16-37(31)50-39/h1-22H
InChIKeyJNFGCIAPZMUHKG-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

2,4-bis([1]benzofuro[3,2-b]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 163559346
2,3-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[(methylideneamino)methyl]benzonitrile
CID 167303690
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380
2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167208960
2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328546
2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 148760237
3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile
CID 139432764
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
2,5-bis(9-oxa-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-yl)benzene-1,4-dicarbonitrile
CID 121329229
4-[2,4-dicyano-3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,2-dicarbonitrile
CID 129300243
4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
CID 126577754
2-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290851

Frequently Asked Questions

What is the IUPAC name of 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 166572233) is 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is N#Cc1ccc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The InChIKey is JNFGCIAPZMUHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4O2/c45-23-25-17-20-35(47-33-13-5-1-9-26(33)28-18-21-38-40(43(28)47)30-11-3-7-15-36(30)49-38)32(24-46)42(25)48-34-14-6-2-10-27(34)29-19-22-39-41(44(29)48)31-12-4-8-16-37(31)50-39/h1-22H.
What are the key properties of 2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
2,4-bis([1]benzofuro[3,2-a]carbazol-12-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-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166572233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).