2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile

C49H26FN3O2 — CID 129291268

IUPAC2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccc(F)cc4c4ccc5oc6ccccc6c5c43)cc2)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C49H26FN3O2/c50-30-18-23-40-38(26-30)34-22-25-44-46(37-11-3-6-15-43(37)54-44)48(34)52(40)31-19-16-28(17-20-31)32-12-7-8-29(27-51)47(32)53-39-13-4-1-10-36(39)45-41(53)24-21-35-33-9-2-5-14-42(33)55-49(35)45/h1-26H
InChIKeyWEWOEKCUUWDSGP-UHFFFAOYSA-N
MW707.76 g/mol
LogP13.36
Rot. Bonds3

About 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile

2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile (PubChem CID 129291268) has the molecular formula C49H26FN3O2 and a molecular weight of 707.76 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
PubChem CID129291268
Molecular FormulaC49H26FN3O2
Molecular Weight707.76 g/mol
Exact Mass707.20
IUPAC Name2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3c4ccc(F)cc4c4ccc5oc6ccccc6c5c43)cc2)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C49H26FN3O2/c50-30-18-23-40-38(26-30)34-22-25-44-46(37-11-3-6-15-43(37)54-44)48(34)52(40)31-19-16-28(17-20-31)32-12-7-8-29(27-51)47(32)53-39-13-4-1-10-36(39)45-41(53)24-21-35-33-9-2-5-14-42(33)55-49(35)45/h1-26H
InChIKeyWEWOEKCUUWDSGP-UHFFFAOYSA-N
XLogP13.36
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The IUPAC name of 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile (CID 129291268) is 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The canonical SMILES for 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccc(F)cc4c4ccc5oc6ccccc6c5c43)cc2)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
The InChIKey is WEWOEKCUUWDSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26FN3O2/c50-30-18-23-40-38(26-30)34-22-25-44-46(37-11-3-6-15-43(37)54-44)48(34)52(40)31-19-16-28(17-20-31)32-12-7-8-29(27-51)47(32)53-39-13-4-1-10-36(39)45-41(53)24-21-35-33-9-2-5-14-42(33)55-49(35)45/h1-26H.
What are the key properties of 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile?
2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile has a molecular weight of 707.76 g/mol, XLogP of 13.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile is sourced from PubChem (CID 129291268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).