3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine

C46H31N3O — CID 71007184

IUPAC3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc2N3c2ccccc2)cc1
InChIInChI=1S/C46H31N3O/c1-5-14-32(15-6-1)36-24-26-42-44(29-36)50-45-30-37(25-27-43(45)49(42)39-22-11-4-12-23-39)35-20-13-21-38(28-35)46-47-40(33-16-7-2-8-17-33)31-41(48-46)34-18-9-3-10-19-34/h1-31H
InChIKeyPTYTYRAGCWPHDL-UHFFFAOYSA-N
MW641.77 g/mol
LogP12.39
Rot. Bonds6

About 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine

3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine (PubChem CID 71007184) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine.

Molecular Properties

Compound Name3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine
PubChem CID71007184
Molecular FormulaC46H31N3O
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC Name3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc2N3c2ccccc2)cc1
InChIInChI=1S/C46H31N3O/c1-5-14-32(15-6-1)36-24-26-42-44(29-36)50-45-30-37(25-27-43(45)49(42)39-22-11-4-12-23-39)35-20-13-21-38(28-35)46-47-40(33-16-7-2-8-17-33)31-41(48-46)34-18-9-3-10-19-34/h1-31H
InChIKeyPTYTYRAGCWPHDL-UHFFFAOYSA-N
XLogP12.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine?
The IUPAC name of 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine (CID 71007184) is 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine.
What is the SMILES notation for 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine?
The canonical SMILES for 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine is c1ccc(-c2ccc3c(c2)Oc2cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc2N3c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine?
The InChIKey is PTYTYRAGCWPHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O/c1-5-14-32(15-6-1)36-24-26-42-44(29-36)50-45-30-37(25-27-43(45)49(42)39-22-11-4-12-23-39)35-20-13-21-38(28-35)46-47-40(33-16-7-2-8-17-33)31-41(48-46)34-18-9-3-10-19-34/h1-31H.
What are the key properties of 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine?
3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine has a molecular weight of 641.77 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,10-diphenylphenoxazine is sourced from PubChem (CID 71007184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).