10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine

C54H33N9O3 — CID 147100386

IUPAC10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccnc(-c2cc(-c3nccc(N4c5ccccc5Oc5ccccc54)n3)cc(-c3nccc(N4c5ccccc5Oc5ccccc54)n3)c2)n1
InChIInChI=1S/C54H33N9O3/c1-7-19-43-37(13-1)61(38-14-2-8-20-44(38)64-43)49-25-28-55-52(58-49)34-31-35(53-56-29-26-50(59-53)62-39-15-3-9-21-45(39)65-46-22-10-4-16-40(46)62)33-36(32-34)54-57-30-27-51(60-54)63-41-17-5-11-23-47(41)66-48-24-12-6-18-42(48)63/h1-33H
InChIKeyBKNSDCPXKVCLKL-UHFFFAOYSA-N
MW855.92 g/mol
LogP13.78
Rot. Bonds6

About 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine

10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine (PubChem CID 147100386) has the molecular formula C54H33N9O3 and a molecular weight of 855.92 g/mol. Its IUPAC name is 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine.

Molecular Properties

Compound Name10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine
PubChem CID147100386
Molecular FormulaC54H33N9O3
Molecular Weight855.92 g/mol
Exact Mass855.27
IUPAC Name10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccnc(-c2cc(-c3nccc(N4c5ccccc5Oc5ccccc54)n3)cc(-c3nccc(N4c5ccccc5Oc5ccccc54)n3)c2)n1
InChIInChI=1S/C54H33N9O3/c1-7-19-43-37(13-1)61(38-14-2-8-20-44(38)64-43)49-25-28-55-52(58-49)34-31-35(53-56-29-26-50(59-53)62-39-15-3-9-21-45(39)65-46-22-10-4-16-40(46)62)33-36(32-34)54-57-30-27-51(60-54)63-41-17-5-11-23-47(41)66-48-24-12-6-18-42(48)63/h1-33H
InChIKeyBKNSDCPXKVCLKL-UHFFFAOYSA-N
XLogP13.78
TPSA114.75 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.92
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

10-[3,5-di(pyrimidin-2-yl)phenyl]phenoxazine
CID 58251203
10-[4-(2-phenoxazin-10-yl-4-pyridinyl)-2-pyridinyl]phenoxazine
CID 122433785
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-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528381
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine
CID 166913227
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine
CID 129290690
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 129291663
2,4-bis(3,5-diphenylphenyl)pyrimidine
CID 172850530
10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528356
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129291660
2,6-di(phenoxazin-10-yl)-N,N-bis(4-pyridin-4-ylphenyl)pyridin-4-amine
CID 154990017

Frequently Asked Questions

What is the IUPAC name of 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine?
The IUPAC name of 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine (CID 147100386) is 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine.
What is the SMILES notation for 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine?
The canonical SMILES for 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccnc(-c2cc(-c3nccc(N4c5ccccc5Oc5ccccc54)n3)cc(-c3nccc(N4c5ccccc5Oc5ccccc54)n3)c2)n1.
What is the InChIKey of 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine?
The InChIKey is BKNSDCPXKVCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N9O3/c1-7-19-43-37(13-1)61(38-14-2-8-20-44(38)64-43)49-25-28-55-52(58-49)34-31-35(53-56-29-26-50(59-53)62-39-15-3-9-21-45(39)65-46-22-10-4-16-40(46)62)33-36(32-34)54-57-30-27-51(60-54)63-41-17-5-11-23-47(41)66-48-24-12-6-18-42(48)63/h1-33H.
What are the key properties of 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine?
10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine has a molecular weight of 855.92 g/mol, XLogP of 13.78, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[3,5-bis(4-phenoxazin-10-ylpyrimidin-2-yl)phenyl]pyrimidin-4-yl]phenoxazine is sourced from PubChem (CID 147100386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).