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

C47H29N3O — CID 156509347

IUPAC4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c(-c5cccc6c5oc5ccccc56)nc4-c4ccccc4)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)44-43(36-10-3-1-4-11-36)50-46(45(49-44)37-12-5-2-6-13-37)41-16-9-15-40-39-14-7-8-17-42(39)51-47(40)41/h1-29H
InChIKeyHRSJERRKVXIJCB-UHFFFAOYSA-N
MW651.77 g/mol
LogP12.25
Rot. Bonds6

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

4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 156509347) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
PubChem CID156509347
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c(-c5cccc6c5oc5ccccc56)nc4-c4ccccc4)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)44-43(36-10-3-1-4-11-36)50-46(45(49-44)37-12-5-2-6-13-37)41-16-9-15-40-39-14-7-8-17-42(39)51-47(40)41/h1-29H
InChIKeyHRSJERRKVXIJCB-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-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509423
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
4-[4-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]benzonitrile
CID 139381456
4-[4-(3-dibenzofuran-2-yl-5,6-diphenylpyrazin-2-yl)phenyl]benzonitrile
CID 156509421
4-[4-(4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]benzonitrile
CID 169061620
6-(3-dibenzofuran-4-ylphenyl)dibenzofuran-2-carbonitrile
CID 121298243
3-[2,6-di(dibenzofuran-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354823
4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 70847285
3-(6-dibenzofuran-4-yldibenzofuran-4-yl)benzonitrile
CID 146266788
2-(4-dibenzofuran-4-ylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159714713
4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile
CID 153355176
3-dibenzofuran-4-yl-5-[3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 90393083

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile (CID 156509347) is 4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c(-c5cccc6c5oc5ccccc56)nc4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile?
The InChIKey is HRSJERRKVXIJCB-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)44-43(36-10-3-1-4-11-36)50-46(45(49-44)37-12-5-2-6-13-37)41-16-9-15-40-39-14-7-8-17-42(39)51-47(40)41/h1-29H.
What are the key properties of 4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile?
4-[4-[4-(5-dibenzofuran-4-yl-3,6-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-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 156509347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).