10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine

C44H29N5O2 — CID 121244858

IUPAC10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine
SMILESc1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n2)cc1
InChIInChI=1S/C44H29N5O2/c1-2-12-30(13-3-1)43-45-44(31-22-24-32(25-23-31)47-35-14-4-8-18-39(35)50-40-19-9-5-15-36(40)47)49(46-43)34-28-26-33(27-29-34)48-37-16-6-10-20-41(37)51-42-21-11-7-17-38(42)48/h1-29H
InChIKeyAQFAVTLWQJQIMC-UHFFFAOYSA-N
MW659.75 g/mol
LogP11.75
Rot. Bonds5

About 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine

10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine (PubChem CID 121244858) has the molecular formula C44H29N5O2 and a molecular weight of 659.75 g/mol. Its IUPAC name is 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine
PubChem CID121244858
Molecular FormulaC44H29N5O2
Molecular Weight659.75 g/mol
Exact Mass659.23
IUPAC Name10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine
SMILESc1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n2)cc1
InChIInChI=1S/C44H29N5O2/c1-2-12-30(13-3-1)43-45-44(31-22-24-32(25-23-31)47-35-14-4-8-18-39(35)50-40-19-9-5-15-36(40)47)49(46-43)34-28-26-33(27-29-34)48-37-16-6-10-20-41(37)51-42-21-11-7-17-38(42)48/h1-29H
InChIKeyAQFAVTLWQJQIMC-UHFFFAOYSA-N
XLogP11.75
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine (CID 121244858) is 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine is c1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n2)cc1.
What is the InChIKey of 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine?
The InChIKey is AQFAVTLWQJQIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5O2/c1-2-12-30(13-3-1)43-45-44(31-22-24-32(25-23-31)47-35-14-4-8-18-39(35)50-40-19-9-5-15-36(40)47)49(46-43)34-28-26-33(27-29-34)48-37-16-6-10-20-41(37)51-42-21-11-7-17-38(42)48/h1-29H.
What are the key properties of 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine?
10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine has a molecular weight of 659.75 g/mol, XLogP of 11.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[2-(4-phenoxazin-10-ylphenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]phenoxazine is sourced from PubChem (CID 121244858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).