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

C46H30N4OS — CID 118528544

IUPAC10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3cc(N4c5ccccc5Oc5ccccc54)cc(N4c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H30N4OS/c1-3-15-31(16-4-1)36-30-37(48-46(47-36)32-17-5-2-6-18-32)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
InChIKeyMZBDFOPAPICRLA-UHFFFAOYSA-N
MW686.84 g/mol
LogP12.99
Rot. Bonds5

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

10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine (PubChem CID 118528544) has the molecular formula C46H30N4OS and a molecular weight of 686.84 g/mol. Its IUPAC name is 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
PubChem CID118528544
Molecular FormulaC46H30N4OS
Molecular Weight686.84 g/mol
Exact Mass686.21
IUPAC Name10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3cc(N4c5ccccc5Oc5ccccc54)cc(N4c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H30N4OS/c1-3-15-31(16-4-1)36-30-37(48-46(47-36)32-17-5-2-6-18-32)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
InChIKeyMZBDFOPAPICRLA-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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Related Compounds

10-[3-phenothiazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine
CID 118528548
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 159416067
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129291660
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 129291663
10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenoxazin-10-ylphenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine;10-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
CID 159209827
10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine;10-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine;10-[4-(6-phenyl-2-pyridinyl)phenyl]phenoxazine
CID 159777799
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine;10-[4-[4-(4-phenothiazin-10-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine;10-[3-phenothiazin-10-yl-5-(6-phenyl-2-pyridinyl)phenyl]phenothiazine
CID 158999619
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenothiazin-10-ylphenoxazine
CID 118528373
10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
CID 129302267
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(10-phenylphenothiazin-3-yl)phenoxazine
CID 118528360
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine
CID 129291614
10-[3,7-bis(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylnaphthalen-1-yl]phenothiazine
CID 129290643

Frequently Asked Questions

What is the IUPAC name of 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine?
The IUPAC name of 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine (CID 118528544) is 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine.
What is the SMILES notation for 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine?
The canonical SMILES for 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine is c1ccc(-c2cc(-c3cc(N4c5ccccc5Oc5ccccc54)cc(N4c5ccccc5Sc5ccccc54)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine?
The InChIKey is MZBDFOPAPICRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4OS/c1-3-15-31(16-4-1)36-30-37(48-46(47-36)32-17-5-2-6-18-32)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-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine?
10-[3-(2,6-diphenylpyrimidin-4-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-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine is sourced from PubChem (CID 118528544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).