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

C43H23F2N3O — CID 129291113

IUPAC3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4cc(F)c5oc6ccccc6c5c43)c2)cc(-n2c3ccccc3c3cc(F)ccc32)c1
InChIInChI=1S/C43H23F2N3O/c44-28-16-17-39-34(22-28)31-10-1-4-13-37(31)47(39)30-19-25(24-46)18-27(21-30)26-8-7-9-29(20-26)48-38-14-5-2-11-32(38)35-23-36(45)43-41(42(35)48)33-12-3-6-15-40(33)49-43/h1-23H
InChIKeyHQUGRYFUEJHMMJ-UHFFFAOYSA-N
MW635.67 g/mol
LogP11.60
Rot. Bonds3

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

3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile (PubChem CID 129291113) has the molecular formula C43H23F2N3O and a molecular weight of 635.67 g/mol. Its IUPAC name is 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile
PubChem CID129291113
Molecular FormulaC43H23F2N3O
Molecular Weight635.67 g/mol
Exact Mass635.18
IUPAC Name3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4cc(F)c5oc6ccccc6c5c43)c2)cc(-n2c3ccccc3c3cc(F)ccc32)c1
InChIInChI=1S/C43H23F2N3O/c44-28-16-17-39-34(22-28)31-10-1-4-13-37(31)47(39)30-19-25(24-46)18-27(21-30)26-8-7-9-29(20-26)48-38-14-5-2-11-32(38)35-23-36(45)43-41(42(35)48)33-12-3-6-15-40(33)49-43/h1-23H
InChIKeyHQUGRYFUEJHMMJ-UHFFFAOYSA-N
XLogP11.60
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile (CID 129291113) is 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile is N#Cc1cc(-c2cccc(-n3c4ccccc4c4cc(F)c5oc6ccccc6c5c43)c2)cc(-n2c3ccccc3c3cc(F)ccc32)c1.
What is the InChIKey of 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile?
The InChIKey is HQUGRYFUEJHMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23F2N3O/c44-28-16-17-39-34(22-28)31-10-1-4-13-37(31)47(39)30-19-25(24-46)18-27(21-30)26-8-7-9-29(20-26)48-38-14-5-2-11-32(38)35-23-36(45)43-41(42(35)48)33-12-3-6-15-40(33)49-43/h1-23H.
What are the key properties of 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile?
3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile has a molecular weight of 635.67 g/mol, XLogP of 11.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 129291113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).