4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

C51H25F3N4O2 — CID 142508601

IUPAC4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)31-22-28(26-55)21-29(23-31)38-25-42(58-40-14-6-2-10-33(40)35-18-20-46-48(50(35)58)37-12-4-8-16-44(37)60-46)41(24-30(38)27-56)57-39-13-5-1-9-32(39)34-17-19-45-47(49(34)57)36-11-3-7-15-43(36)59-45/h1-25H
InChIKeyVYCCMEDMLROAPD-UHFFFAOYSA-N
MW782.78 g/mol
LogP14.11
Rot. Bonds3

About 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142508601) has the molecular formula C51H25F3N4O2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID142508601
Molecular FormulaC51H25F3N4O2
Molecular Weight782.78 g/mol
Exact Mass782.19
IUPAC Name4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)31-22-28(26-55)21-29(23-31)38-25-42(58-40-14-6-2-10-33(40)35-18-20-46-48(50(35)58)37-12-4-8-16-44(37)60-46)41(24-30(38)27-56)57-39-13-5-1-9-32(39)34-17-19-45-47(49(34)57)36-11-3-7-15-43(36)59-45/h1-25H
InChIKeyVYCCMEDMLROAPD-UHFFFAOYSA-N
XLogP14.11
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.78
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
3-[2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 142465870
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904
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
3,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-2,6-bis(3-cyanophenyl)benzonitrile
CID 139432764

Frequently Asked Questions

What is the IUPAC name of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 142508601) is 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is VYCCMEDMLROAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4O2/c52-51(53,54)31-22-28(26-55)21-29(23-31)38-25-42(58-40-14-6-2-10-33(40)35-18-20-46-48(50(35)58)37-12-4-8-16-44(37)60-46)41(24-30(38)27-56)57-39-13-5-1-9-32(39)34-17-19-45-47(49(34)57)36-11-3-7-15-43(36)59-45/h1-25H.
What are the key properties of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 782.78 g/mol, XLogP of 14.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142508601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).