3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile

C75H38N6O3 — CID 139432764

IUPAC3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile
SMILESN#Cc1cccc(-c2c(C#N)c(-c3cccc(C#N)c3)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C75H38N6O3/c76-39-42-15-13-17-44(37-42)65-55(41-78)66(45-18-14-16-43(38-45)40-77)74(80-57-26-8-2-20-47(57)50-32-35-63-68(71(50)80)53-23-5-11-29-60(53)83-63)75(81-58-27-9-3-21-48(58)51-33-36-64-69(72(51)81)54-24-6-12-30-61(54)84-64)73(65)79-56-25-7-1-19-46(56)49-31-34-62-67(70(49)79)52-22-4-10-28-59(52)82-62/h1-38H
InChIKeyJUWZYNLOZWEMIE-UHFFFAOYSA-N
MW1071.17 g/mol
LogP19.63
Rot. Bonds5

About 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile

3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile (PubChem CID 139432764) has the molecular formula C75H38N6O3 and a molecular weight of 1071.17 g/mol. Its IUPAC name is 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile
PubChem CID139432764
Molecular FormulaC75H38N6O3
Molecular Weight1071.17 g/mol
Exact Mass1070.30
IUPAC Name3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile
SMILESN#Cc1cccc(-c2c(C#N)c(-c3cccc(C#N)c3)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C75H38N6O3/c76-39-42-15-13-17-44(37-42)65-55(41-78)66(45-18-14-16-43(38-45)40-77)74(80-57-26-8-2-20-47(57)50-32-35-63-68(71(50)80)53-23-5-11-29-60(53)83-63)75(81-58-27-9-3-21-48(58)51-33-36-64-69(72(51)81)54-24-6-12-30-61(54)84-64)73(65)79-56-25-7-1-19-46(56)49-31-34-62-67(70(49)79)52-22-4-10-28-59(52)82-62/h1-38H
InChIKeyJUWZYNLOZWEMIE-UHFFFAOYSA-N
XLogP19.63
TPSA125.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.17
LogP ≤ 519.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167208960
3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 142465870
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 164730338
2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 148760237
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 167107914
4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
CID 126577754
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572233
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
9-[3-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822721
5-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[6-[12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2-cyano-5-(3-cyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazol-6-yl]-[1]benzofuro[3,2-a]carbazol-12-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377913
2,5-di(carbazol-9-yl)-4,6-di(dibenzofuran-3-yl)benzene-1,3-dicarbonitrile
CID 164819680

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile?
The IUPAC name of 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile (CID 139432764) is 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile.
What is the SMILES notation for 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile?
The canonical SMILES for 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile is N#Cc1cccc(-c2c(C#N)c(-c3cccc(C#N)c3)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile?
The InChIKey is JUWZYNLOZWEMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H38N6O3/c76-39-42-15-13-17-44(37-42)65-55(41-78)66(45-18-14-16-43(38-45)40-77)74(80-57-26-8-2-20-47(57)50-32-35-63-68(71(50)80)53-23-5-11-29-60(53)83-63)75(81-58-27-9-3-21-48(58)51-33-36-64-69(72(51)81)54-24-6-12-30-61(54)84-64)73(65)79-56-25-7-1-19-46(56)49-31-34-62-67(70(49)79)52-22-4-10-28-59(52)82-62/h1-38H.
What are the key properties of 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile?
3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile has a molecular weight of 1071.17 g/mol, XLogP of 19.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile is sourced from PubChem (CID 139432764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).