3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine

C40H27N3O — CID 71007150

IUPAC3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4N5c4ccccc4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H27N3O/c1-4-13-28(14-5-1)34-27-35(42-40(41-34)29-15-6-2-7-16-29)32-18-12-17-30(25-32)31-23-24-37-39(26-31)44-38-22-11-10-21-36(38)43(37)33-19-8-3-9-20-33/h1-27H
InChIKeyMFBDZDZPFLATAL-UHFFFAOYSA-N
MW565.68 g/mol
LogP10.72
Rot. Bonds5

About 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine (PubChem CID 71007150) has the molecular formula C40H27N3O and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine.

Molecular Properties

Compound Name3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine
PubChem CID71007150
Molecular FormulaC40H27N3O
Molecular Weight565.68 g/mol
Exact Mass565.22
IUPAC Name3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4N5c4ccccc4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H27N3O/c1-4-13-28(14-5-1)34-27-35(42-40(41-34)29-15-6-2-7-16-29)32-18-12-17-30(25-32)31-23-24-37-39(26-31)44-38-22-11-10-21-36(38)43(37)33-19-8-3-9-20-33/h1-27H
InChIKeyMFBDZDZPFLATAL-UHFFFAOYSA-N
XLogP10.72
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine?
The IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine (CID 71007150) is 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine.
What is the SMILES notation for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine?
The canonical SMILES for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine is c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4N5c4ccccc4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine?
The InChIKey is MFBDZDZPFLATAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3O/c1-4-13-28(14-5-1)34-27-35(42-40(41-34)29-15-6-2-7-16-29)32-18-12-17-30(25-32)31-23-24-37-39(26-31)44-38-22-11-10-21-36(38)43(37)33-19-8-3-9-20-33/h1-27H.
What are the key properties of 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine?
3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine has a molecular weight of 565.68 g/mol, XLogP of 10.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylphenoxazine is sourced from PubChem (CID 71007150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).