4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile

C44H26N2O — CID 176994591

IUPAC4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3oc4cc(-c5cc(-c6ccccc6)c(C#N)c(-c6ccc(-c7ccccc7)cc6)c5)ccc4c23)cc1
InChIInChI=1S/C44H26N2O/c45-27-29-14-16-33(17-15-29)37-12-7-13-42-44(37)38-23-22-35(26-43(38)47-42)36-24-39(32-10-5-2-6-11-32)41(28-46)40(25-36)34-20-18-31(19-21-34)30-8-3-1-4-9-30/h1-26H
InChIKeyHTJYSQOSIXMMLA-UHFFFAOYSA-N
MW598.71 g/mol
LogP11.66
Rot. Bonds5

About 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile

4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile (PubChem CID 176994591) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile
PubChem CID176994591
Molecular FormulaC44H26N2O
Molecular Weight598.71 g/mol
Exact Mass598.20
IUPAC Name4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3oc4cc(-c5cc(-c6ccccc6)c(C#N)c(-c6ccc(-c7ccccc7)cc6)c5)ccc4c23)cc1
InChIInChI=1S/C44H26N2O/c45-27-29-14-16-33(17-15-29)37-12-7-13-42-44(37)38-23-22-35(26-43(38)47-42)36-24-39(32-10-5-2-6-11-32)41(28-46)40(25-36)34-20-18-31(19-21-34)30-8-3-1-4-9-30/h1-26H
InChIKeyHTJYSQOSIXMMLA-UHFFFAOYSA-N
XLogP11.66
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[7-(4-cyanophenyl)dibenzofuran-1-yl]-2,6-diphenylbenzonitrile
CID 176994433
4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774590
5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 168774671
3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774633
3-[4-[4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774923
4-(4-cyanophenyl)-2-dibenzofuran-3-yl-6-dibenzofuran-4-ylbenzonitrile
CID 146353814
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774860
2-(4-cyanophenyl)-6-dibenzofuran-1-yl-4-dibenzothiophen-1-ylbenzonitrile
CID 146355606
2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797978
2-[4-[4-(4-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774545

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile?
The IUPAC name of 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile (CID 176994591) is 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile.
What is the SMILES notation for 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile?
The canonical SMILES for 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile is N#Cc1ccc(-c2cccc3oc4cc(-c5cc(-c6ccccc6)c(C#N)c(-c6ccc(-c7ccccc7)cc6)c5)ccc4c23)cc1.
What is the InChIKey of 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile?
The InChIKey is HTJYSQOSIXMMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c45-27-29-14-16-33(17-15-29)37-12-7-13-42-44(37)38-23-22-35(26-43(38)47-42)36-24-39(32-10-5-2-6-11-32)41(28-46)40(25-36)34-20-18-31(19-21-34)30-8-3-1-4-9-30/h1-26H.
What are the key properties of 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile?
4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile has a molecular weight of 598.71 g/mol, XLogP of 11.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile is sourced from PubChem (CID 176994591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).