3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile

C49H25F2N3O2 — CID 129291269

IUPAC3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4cc(F)c5oc6ccccc6c5c43)c2)cc(-n2c3ccc(F)cc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C49H25F2N3O2/c50-30-16-18-41-37(24-30)34-17-19-44-45(35-11-2-5-14-42(35)55-44)47(34)54(41)32-21-27(26-52)20-29(23-32)28-8-7-9-31(22-28)53-40-13-4-1-10-33(40)38-25-39(51)49-46(48(38)53)36-12-3-6-15-43(36)56-49/h1-25H
InChIKeyUSUWHNJEHPAHSA-UHFFFAOYSA-N
MW725.75 g/mol
LogP13.50
Rot. Bonds3

About 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile

3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile (PubChem CID 129291269) has the molecular formula C49H25F2N3O2 and a molecular weight of 725.75 g/mol. Its IUPAC name is 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
PubChem CID129291269
Molecular FormulaC49H25F2N3O2
Molecular Weight725.75 g/mol
Exact Mass725.19
IUPAC Name3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4cc(F)c5oc6ccccc6c5c43)c2)cc(-n2c3ccc(F)cc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C49H25F2N3O2/c50-30-16-18-41-37(24-30)34-17-19-44-45(35-11-2-5-14-42(35)55-44)47(34)54(41)32-21-27(26-52)20-29(23-32)28-8-7-9-31(22-28)53-40-13-4-1-10-33(40)38-25-39(51)49-46(48(38)53)36-12-3-6-15-43(36)56-49/h1-25H
InChIKeyUSUWHNJEHPAHSA-UHFFFAOYSA-N
XLogP13.50
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.75
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The IUPAC name of 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile (CID 129291269) is 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The canonical SMILES for 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile is N#Cc1cc(-c2cccc(-n3c4ccccc4c4cc(F)c5oc6ccccc6c5c43)c2)cc(-n2c3ccc(F)cc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The InChIKey is USUWHNJEHPAHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F2N3O2/c50-30-16-18-41-37(24-30)34-17-19-44-45(35-11-2-5-14-42(35)55-44)47(34)54(41)32-21-27(26-52)20-29(23-32)28-8-7-9-31(22-28)53-40-13-4-1-10-33(40)38-25-39(51)49-46(48(38)53)36-12-3-6-15-43(36)56-49/h1-25H.
What are the key properties of 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile has a molecular weight of 725.75 g/mol, XLogP of 13.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile is sourced from PubChem (CID 129291269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).