4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile

C47H29N3O — CID 156509423

IUPAC4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)nc4-c4cccc5oc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C47H29N3O/c48-30-31-18-20-32(21-19-31)33-22-24-34(25-23-33)35-26-28-38(29-27-35)46-47(40-15-9-17-42-43(40)39-14-7-8-16-41(39)51-42)50-45(37-12-5-2-6-13-37)44(49-46)36-10-3-1-4-11-36/h1-29H
InChIKeyXFXPHUVGOAWHHU-UHFFFAOYSA-N
MW651.77 g/mol
LogP12.25
Rot. Bonds6

About 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile

4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 156509423) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
PubChem CID156509423
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)nc4-c4cccc5oc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C47H29N3O/c48-30-31-18-20-32(21-19-31)33-22-24-34(25-23-33)35-26-28-38(29-27-35)46-47(40-15-9-17-42-43(40)39-14-7-8-16-41(39)51-42)50-45(37-12-5-2-6-13-37)44(49-46)36-10-3-1-4-11-36/h1-29H
InChIKeyXFXPHUVGOAWHHU-UHFFFAOYSA-N
XLogP12.25
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509347
4-[4-(3-dibenzofuran-2-yl-5,6-diphenylpyrazin-2-yl)phenyl]benzonitrile
CID 156509421
4-(7-dibenzofuran-1-ylnaphthalen-2-yl)benzonitrile
CID 70847339
4-[3-[2-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152975014
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-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 162778165
4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
3-[4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 177112707
2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine
CID 156509455
4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile
CID 153355176
3-[4-[4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774923
4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile
CID 164835293

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile (CID 156509423) is 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)nc4-c4cccc5oc6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile?
The InChIKey is XFXPHUVGOAWHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c48-30-31-18-20-32(21-19-31)33-22-24-34(25-23-33)35-26-28-38(29-27-35)46-47(40-15-9-17-42-43(40)39-14-7-8-16-41(39)51-42)50-45(37-12-5-2-6-13-37)44(49-46)36-10-3-1-4-11-36/h1-29H.
What are the key properties of 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile?
4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile has a molecular weight of 651.77 g/mol, XLogP of 12.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 156509423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).