2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine

C41H26N4OS — CID 118531839

IUPAC2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6c(cc5s4)Oc4ccccc4N6c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C41H26N4OS/c1-4-12-27(13-5-1)32-24-33(28-14-6-2-7-15-28)43-40(42-32)29-20-22-30(23-21-29)41-44-34-25-36-38(26-39(34)47-41)46-37-19-11-10-18-35(37)45(36)31-16-8-3-9-17-31/h1-26H
InChIKeyLSYAVKUUMGMTMV-UHFFFAOYSA-N
MW622.75 g/mol
LogP11.33
Rot. Bonds5

About 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine

2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine (PubChem CID 118531839) has the molecular formula C41H26N4OS and a molecular weight of 622.75 g/mol. Its IUPAC name is 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine.

Molecular Properties

Compound Name2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine
PubChem CID118531839
Molecular FormulaC41H26N4OS
Molecular Weight622.75 g/mol
Exact Mass622.18
IUPAC Name2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6c(cc5s4)Oc4ccccc4N6c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C41H26N4OS/c1-4-12-27(13-5-1)32-24-33(28-14-6-2-7-15-28)43-40(42-32)29-20-22-30(23-21-29)41-44-34-25-36-38(26-39(34)47-41)46-37-19-11-10-18-35(37)45(36)31-16-8-3-9-17-31/h1-26H
InChIKeyLSYAVKUUMGMTMV-UHFFFAOYSA-N
XLogP11.33
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine?
The IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine (CID 118531839) is 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine.
What is the SMILES notation for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine?
The canonical SMILES for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cc6c(cc5s4)Oc4ccccc4N6c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine?
The InChIKey is LSYAVKUUMGMTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4OS/c1-4-12-27(13-5-1)32-24-33(28-14-6-2-7-15-28)43-40(42-32)29-20-22-30(23-21-29)41-44-34-25-36-38(26-39(34)47-41)46-37-19-11-10-18-35(37)45(36)31-16-8-3-9-17-31/h1-26H.
What are the key properties of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine?
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine has a molecular weight of 622.75 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-b]phenoxazine is sourced from PubChem (CID 118531839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).