9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile

C49H27FN4O — CID 134343535

IUPAC9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C49H27FN4O/c50-30-18-21-46-38(24-30)37-23-29(28-51)17-20-45(37)52(46)31-19-22-48-39(25-31)40-26-32(53-41-13-5-1-9-33(41)34-10-2-6-14-42(34)53)27-47(49(40)55-48)54-43-15-7-3-11-35(43)36-12-4-8-16-44(36)54/h1-27H
InChIKeyIZIYBNPDHPBGGA-UHFFFAOYSA-N
MW706.78 g/mol
LogP12.89
Rot. Bonds3

About 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile

9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile (PubChem CID 134343535) has the molecular formula C49H27FN4O and a molecular weight of 706.78 g/mol. Its IUPAC name is 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile
PubChem CID134343535
Molecular FormulaC49H27FN4O
Molecular Weight706.78 g/mol
Exact Mass706.22
IUPAC Name9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C49H27FN4O/c50-30-18-21-46-38(24-30)37-23-29(28-51)17-20-45(37)52(46)31-19-22-48-39(25-31)40-26-32(53-41-13-5-1-9-33(41)34-10-2-6-14-42(34)53)27-47(49(40)55-48)54-43-15-7-3-11-35(43)36-12-4-8-16-44(36)54/h1-27H
InChIKeyIZIYBNPDHPBGGA-UHFFFAOYSA-N
XLogP12.89
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile?
The IUPAC name of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile (CID 134343535) is 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile?
The canonical SMILES for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)cc3c2c1.
What is the InChIKey of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile?
The InChIKey is IZIYBNPDHPBGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27FN4O/c50-30-18-21-46-38(24-30)37-23-29(28-51)17-20-45(37)52(46)31-19-22-48-39(25-31)40-26-32(53-41-13-5-1-9-33(41)34-10-2-6-14-42(34)53)27-47(49(40)55-48)54-43-15-7-3-11-35(43)36-12-4-8-16-44(36)54/h1-27H.
What are the key properties of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile?
9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile has a molecular weight of 706.78 g/mol, XLogP of 12.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile is sourced from PubChem (CID 134343535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).