2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile

C72H40N6O — CID 166567049

IUPAC2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cc(-c4cccc5ccccc45)ccc3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C72H40N6O/c73-41-57-67(75-59-29-10-3-21-47(59)48-22-4-11-30-60(48)75)68(76-61-31-12-5-23-49(61)50-24-6-13-32-62(50)76)58(42-74)70(69(57)77-63-33-14-7-25-51(63)52-26-8-15-34-64(52)77)78-65-40-44(46-28-17-19-43-18-1-2-20-45(43)46)36-37-53(65)55-38-39-56-54-27-9-16-35-66(54)79-72(56)71(55)78/h1-40H
InChIKeyRBDKUZTWNLFQCX-UHFFFAOYSA-N
MW1005.15 g/mol
LogP18.54
Rot. Bonds5

About 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile

2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (PubChem CID 166567049) has the molecular formula C72H40N6O and a molecular weight of 1005.15 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
PubChem CID166567049
Molecular FormulaC72H40N6O
Molecular Weight1005.15 g/mol
Exact Mass1004.33
IUPAC Name2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cc(-c4cccc5ccccc45)ccc3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C72H40N6O/c73-41-57-67(75-59-29-10-3-21-47(59)48-22-4-11-30-60(48)75)68(76-61-31-12-5-23-49(61)50-24-6-13-32-62(50)76)58(42-74)70(69(57)77-63-33-14-7-25-51(63)52-26-8-15-34-64(52)77)78-65-40-44(46-28-17-19-43-18-1-2-20-45(43)46)36-37-53(65)55-38-39-56-54-27-9-16-35-66(54)79-72(56)71(55)78/h1-40H
InChIKeyRBDKUZTWNLFQCX-UHFFFAOYSA-N
XLogP18.54
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.15
LogP ≤ 518.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282604
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
CID 146562458
2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567101
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)-5-(5-cyano-2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 170253811
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
12-(5-phenylnaphthalen-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 118502601
2,3,5-tri(carbazol-9-yl)-6-[2-(2-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567200
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780567
4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile
CID 167220304
3-isocyano-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
CID 166567135

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (CID 166567049) is 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cc(-c4cccc5ccccc45)ccc3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The InChIKey is RBDKUZTWNLFQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N6O/c73-41-57-67(75-59-29-10-3-21-47(59)48-22-4-11-30-60(48)75)68(76-61-31-12-5-23-49(61)50-24-6-13-32-62(50)76)58(42-74)70(69(57)77-63-33-14-7-25-51(63)52-26-8-15-34-64(52)77)78-65-40-44(46-28-17-19-43-18-1-2-20-45(43)46)36-37-53(65)55-38-39-56-54-27-9-16-35-66(54)79-72(56)71(55)78/h1-40H.
What are the key properties of 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1005.15 g/mol, XLogP of 18.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166567049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).