10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine

C46H30N4OS — CID 118528538

IUPAC10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(N4c5ccccc5Oc5ccccc54)cc(N4c5ccccc5Sc5ccccc54)c3)n2)cc1
InChIInChI=1S/C46H30N4OS/c1-3-15-31(16-4-1)36-30-37(32-17-5-2-6-18-32)48-46(47-36)33-27-34(49-38-19-7-11-23-42(38)51-43-24-12-8-20-39(43)49)29-35(28-33)50-40-21-9-13-25-44(40)52-45-26-14-10-22-41(45)50/h1-30H
InChIKeyHRKZLKRRGCVTLG-UHFFFAOYSA-N
MW686.84 g/mol
LogP12.99
Rot. Bonds5

About 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine

10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine (PubChem CID 118528538) has the molecular formula C46H30N4OS and a molecular weight of 686.84 g/mol. Its IUPAC name is 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
PubChem CID118528538
Molecular FormulaC46H30N4OS
Molecular Weight686.84 g/mol
Exact Mass686.21
IUPAC Name10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(N4c5ccccc5Oc5ccccc54)cc(N4c5ccccc5Sc5ccccc54)c3)n2)cc1
InChIInChI=1S/C46H30N4OS/c1-3-15-31(16-4-1)36-30-37(32-17-5-2-6-18-32)48-46(47-36)33-27-34(49-38-19-7-11-23-42(38)51-43-24-12-8-20-39(43)49)29-35(28-33)50-40-21-9-13-25-44(40)52-45-26-14-10-22-41(45)50/h1-30H
InChIKeyHRKZLKRRGCVTLG-UHFFFAOYSA-N
XLogP12.99
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine?
The IUPAC name of 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine (CID 118528538) is 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine.
What is the SMILES notation for 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine?
The canonical SMILES for 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(N4c5ccccc5Oc5ccccc54)cc(N4c5ccccc5Sc5ccccc54)c3)n2)cc1.
What is the InChIKey of 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine?
The InChIKey is HRKZLKRRGCVTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4OS/c1-3-15-31(16-4-1)36-30-37(32-17-5-2-6-18-32)48-46(47-36)33-27-34(49-38-19-7-11-23-42(38)51-43-24-12-8-20-39(43)49)29-35(28-33)50-40-21-9-13-25-44(40)52-45-26-14-10-22-41(45)50/h1-30H.
What are the key properties of 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine?
10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine has a molecular weight of 686.84 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenoxazine is sourced from PubChem (CID 118528538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).