2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile

C56H30N4O2 — CID 164819616

IUPAC2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2cccc3oc4ccccc4c23)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-c2cccc3oc4ccccc4c23)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H30N4O2/c57-31-41-54(40-22-14-30-50-52(40)38-20-6-12-28-48(38)62-50)56(60-45-25-9-3-17-35(45)36-18-4-10-26-46(36)60)42(32-58)53(39-21-13-29-49-51(39)37-19-5-11-27-47(37)61-49)55(41)59-43-23-7-1-15-33(43)34-16-2-8-24-44(34)59/h1-30H
InChIKeyUTDXLPWGMFWALU-UHFFFAOYSA-N
MW790.88 g/mol
LogP14.76
Rot. Bonds4

About 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile

2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile (PubChem CID 164819616) has the molecular formula C56H30N4O2 and a molecular weight of 790.88 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile
PubChem CID164819616
Molecular FormulaC56H30N4O2
Molecular Weight790.88 g/mol
Exact Mass790.24
IUPAC Name2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2cccc3oc4ccccc4c23)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-c2cccc3oc4ccccc4c23)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H30N4O2/c57-31-41-54(40-22-14-30-50-52(40)38-20-6-12-28-48(38)62-50)56(60-45-25-9-3-17-35(45)36-18-4-10-26-46(36)60)42(32-58)53(39-21-13-29-49-51(39)37-19-5-11-27-47(37)61-49)55(41)59-43-23-7-1-15-33(43)34-16-2-8-24-44(34)59/h1-30H
InChIKeyUTDXLPWGMFWALU-UHFFFAOYSA-N
XLogP14.76
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.88
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile
CID 167165670
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris(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)benzonitrile
CID 139442062
2,4-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-3,6-di(dibenzofuran-1-yl)-5-isocyanobenzonitrile
CID 164819737
2,5-di(carbazol-9-yl)-4,6-di(dibenzofuran-3-yl)benzene-1,3-dicarbonitrile
CID 164819680
4,6-di(carbazol-9-yl)-2,5-dinaphthalen-1-ylbenzene-1,3-dicarbonitrile
CID 164819632
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850263
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 167220441
2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167208960
2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282861
5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(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)benzonitrile
CID 166057185

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile (CID 164819616) is 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-c2cccc3oc4ccccc4c23)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-c2cccc3oc4ccccc4c23)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile?
The InChIKey is UTDXLPWGMFWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4O2/c57-31-41-54(40-22-14-30-50-52(40)38-20-6-12-28-48(38)62-50)56(60-45-25-9-3-17-35(45)36-18-4-10-26-46(36)60)42(32-58)53(39-21-13-29-49-51(39)37-19-5-11-27-47(37)61-49)55(41)59-43-23-7-1-15-33(43)34-16-2-8-24-44(34)59/h1-30H.
What are the key properties of 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile?
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile has a molecular weight of 790.88 g/mol, XLogP of 14.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-1-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 164819616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).