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

C50H26F3N3O2 — CID 142465870

IUPAC3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)46-39(55-37-16-5-1-12-31(37)33-21-24-42-44(47(33)55)35-14-3-7-18-40(35)57-42)23-20-30(29-11-9-10-28(26-29)27-54)49(46)56-38-17-6-2-13-32(38)34-22-25-43-45(48(34)56)36-15-4-8-19-41(36)58-43/h1-26H
InChIKeyOFZUWFPSLHBMDP-UHFFFAOYSA-N
MW757.77 g/mol
LogP14.24
Rot. Bonds3

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

3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142465870) has the molecular formula C50H26F3N3O2 and a molecular weight of 757.77 g/mol. Its IUPAC name is 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID142465870
Molecular FormulaC50H26F3N3O2
Molecular Weight757.77 g/mol
Exact Mass757.20
IUPAC Name3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)46-39(55-37-16-5-1-12-31(37)33-21-24-42-44(47(33)55)35-14-3-7-18-40(35)57-42)23-20-30(29-11-9-10-28(26-29)27-54)49(46)56-38-17-6-2-13-32(38)34-22-25-43-45(48(34)56)36-15-4-8-19-41(36)58-43/h1-26H
InChIKeyOFZUWFPSLHBMDP-UHFFFAOYSA-N
XLogP14.24
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
CID 142465811
3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile
CID 139432764
5-[9-[4-(3-cyanophenyl)-3-[3-(3,5-dicyanophenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 142465726
4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
CID 126577754
3-[2,4-bis(2,7-diphenylcarbazol-9-yl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 146237856
4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 142508601
3-[2,4-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 155377839
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
4-[9-[4-(3-cyanophenyl)-3-[3-(2,4-dicyanophenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile;ethane;prop-1-ene
CID 142465969
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
3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile (CID 142465870) is 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C(F)(F)F)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is OFZUWFPSLHBMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3N3O2/c51-50(52,53)46-39(55-37-16-5-1-12-31(37)33-21-24-42-44(47(33)55)35-14-3-7-18-40(35)57-42)23-20-30(29-11-9-10-28(26-29)27-54)49(46)56-38-17-6-2-13-32(38)34-22-25-43-45(48(34)56)36-15-4-8-19-41(36)58-43/h1-26H.
What are the key properties of 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile?
3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 757.77 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142465870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).