10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine

C53H32F2N4O3 — CID 138700424

IUPAC10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine
SMILESFc1cc(-c2cc(N3c4ccccc4Oc4ccccc43)c(N3c4ccccc4Oc4ccccc43)c(N3c4ccccc4Oc4ccccc43)c2)c(F)cc1-c1cccnc1
InChIInChI=1S/C53H32F2N4O3/c54-37-31-36(38(55)30-35(37)33-14-13-27-56-32-33)34-28-45(57-39-15-1-7-21-47(39)60-48-22-8-2-16-40(48)57)53(59-43-19-5-11-25-51(43)62-52-26-12-6-20-44(52)59)46(29-34)58-41-17-3-9-23-49(41)61-50-24-10-4-18-42(50)58/h1-32H
InChIKeyUQRFBROURJYAHR-UHFFFAOYSA-N
MW810.86 g/mol
LogP15.42
Rot. Bonds5

About 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine

10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine (PubChem CID 138700424) has the molecular formula C53H32F2N4O3 and a molecular weight of 810.86 g/mol. Its IUPAC name is 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine
PubChem CID138700424
Molecular FormulaC53H32F2N4O3
Molecular Weight810.86 g/mol
Exact Mass810.24
IUPAC Name10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine
SMILESFc1cc(-c2cc(N3c4ccccc4Oc4ccccc43)c(N3c4ccccc4Oc4ccccc43)c(N3c4ccccc4Oc4ccccc43)c2)c(F)cc1-c1cccnc1
InChIInChI=1S/C53H32F2N4O3/c54-37-31-36(38(55)30-35(37)33-14-13-27-56-32-33)34-28-45(57-39-15-1-7-21-47(39)60-48-22-8-2-16-40(48)57)53(59-43-19-5-11-25-51(43)62-52-26-12-6-20-44(52)59)46(29-34)58-41-17-3-9-23-49(41)61-50-24-10-4-18-42(50)58/h1-32H
InChIKeyUQRFBROURJYAHR-UHFFFAOYSA-N
XLogP15.42
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.86
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine?
The IUPAC name of 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine (CID 138700424) is 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine.
What is the SMILES notation for 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine?
The canonical SMILES for 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine is Fc1cc(-c2cc(N3c4ccccc4Oc4ccccc43)c(N3c4ccccc4Oc4ccccc43)c(N3c4ccccc4Oc4ccccc43)c2)c(F)cc1-c1cccnc1.
What is the InChIKey of 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine?
The InChIKey is UQRFBROURJYAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32F2N4O3/c54-37-31-36(38(55)30-35(37)33-14-13-27-56-32-33)34-28-45(57-39-15-1-7-21-47(39)60-48-22-8-2-16-40(48)57)53(59-43-19-5-11-25-51(43)62-52-26-12-6-20-44(52)59)46(29-34)58-41-17-3-9-23-49(41)61-50-24-10-4-18-42(50)58/h1-32H.
What are the key properties of 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine?
10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine has a molecular weight of 810.86 g/mol, XLogP of 15.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,5-difluoro-4-pyridin-3-ylphenyl)-2,6-di(phenoxazin-10-yl)phenyl]phenoxazine is sourced from PubChem (CID 138700424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).