3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile

C37H21N5O — CID 153355055

IUPAC3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3ccccc3nc2-c2cc(-c3cccc4oc5ccccc5c34)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C37H21N5O/c38-22-23-10-8-13-25(20-23)35-36(40-29-17-6-5-16-28(29)39-35)31-21-30(41-37(42-31)24-11-2-1-3-12-24)26-15-9-19-33-34(26)27-14-4-7-18-32(27)43-33/h1-21H
InChIKeyBYZSQHTWKVTEHN-UHFFFAOYSA-N
MW551.61 g/mol
LogP8.86
Rot. Bonds4

About 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile

3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile (PubChem CID 153355055) has the molecular formula C37H21N5O and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
PubChem CID153355055
Molecular FormulaC37H21N5O
Molecular Weight551.61 g/mol
Exact Mass551.17
IUPAC Name3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc3ccccc3nc2-c2cc(-c3cccc4oc5ccccc5c34)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C37H21N5O/c38-22-23-10-8-13-25(20-23)35-36(40-29-17-6-5-16-28(29)39-35)31-21-30(41-37(42-31)24-11-2-1-3-12-24)26-15-9-19-33-34(26)27-14-4-7-18-32(27)43-33/h1-21H
InChIKeyBYZSQHTWKVTEHN-UHFFFAOYSA-N
XLogP8.86
TPSA88.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[2-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152975014
3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
CID 153355113
3-[4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 177112707
3-[4-[4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774923
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
CID 153354912
3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
CID 146914119
3-[3-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]quinoxalin-2-yl]benzonitrile
CID 147109877
3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774633
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632187
3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 177112898
3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774620
3-[3-[4-dibenzofuran-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774782

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile?
The IUPAC name of 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile (CID 153355055) is 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile is N#Cc1cccc(-c2nc3ccccc3nc2-c2cc(-c3cccc4oc5ccccc5c34)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile?
The InChIKey is BYZSQHTWKVTEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5O/c38-22-23-10-8-13-25(20-23)35-36(40-29-17-6-5-16-28(29)39-35)31-21-30(41-37(42-31)24-11-2-1-3-12-24)26-15-9-19-33-34(26)27-14-4-7-18-32(27)43-33/h1-21H.
What are the key properties of 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile?
3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile has a molecular weight of 551.61 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 153355055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).