2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline

C36H22N4O — CID 142519100

IUPAC2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline
SMILESc1ccc(-c2cc(-c3cccc4oc5c(-c6cnc7ccccc7n6)cccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C36H22N4O/c1-3-11-23(12-4-1)30-21-31(40-36(39-30)24-13-5-2-6-14-24)25-15-10-20-33-34(25)27-17-9-16-26(35(27)41-33)32-22-37-28-18-7-8-19-29(28)38-32/h1-22H
InChIKeySOIUIGKBDPPJOX-UHFFFAOYSA-N
MW526.60 g/mol
LogP8.99
Rot. Bonds4

About 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline

2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline (PubChem CID 142519100) has the molecular formula C36H22N4O and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline.

Molecular Properties

Compound Name2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline
PubChem CID142519100
Molecular FormulaC36H22N4O
Molecular Weight526.60 g/mol
Exact Mass526.18
IUPAC Name2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline
SMILESc1ccc(-c2cc(-c3cccc4oc5c(-c6cnc7ccccc7n6)cccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C36H22N4O/c1-3-11-23(12-4-1)30-21-31(40-36(39-30)24-13-5-2-6-14-24)25-15-10-20-33-34(25)27-17-9-16-26(35(27)41-33)32-22-37-28-18-7-8-19-29(28)38-32/h1-22H
InChIKeySOIUIGKBDPPJOX-UHFFFAOYSA-N
XLogP8.99
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline?
The IUPAC name of 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline (CID 142519100) is 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline.
What is the SMILES notation for 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline?
The canonical SMILES for 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline is c1ccc(-c2cc(-c3cccc4oc5c(-c6cnc7ccccc7n6)cccc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline?
The InChIKey is SOIUIGKBDPPJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O/c1-3-11-23(12-4-1)30-21-31(40-36(39-30)24-13-5-2-6-14-24)25-15-10-20-33-34(25)27-17-9-16-26(35(27)41-33)32-22-37-28-18-7-8-19-29(28)38-32/h1-22H.
What are the key properties of 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline?
2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline has a molecular weight of 526.60 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]quinoxaline is sourced from PubChem (CID 142519100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).