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

C44H28N6O3 — CID 121244904

IUPAC10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-n2nc(N3c4ccccc4Oc4ccccc43)nc2N2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C44H28N6O3/c1-7-19-37-31(13-1)47(32-14-2-8-20-38(32)51-37)29-25-27-30(28-26-29)50-44(49-35-17-5-11-23-41(35)53-42-24-12-6-18-36(42)49)45-43(46-50)48-33-15-3-9-21-39(33)52-40-22-10-4-16-34(40)48/h1-28H
InChIKeyJIOSGRVYXSAHQI-UHFFFAOYSA-N
MW688.75 g/mol
LogP11.99
Rot. Bonds4

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

10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine (PubChem CID 121244904) has the molecular formula C44H28N6O3 and a molecular weight of 688.75 g/mol. Its IUPAC name is 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine
PubChem CID121244904
Molecular FormulaC44H28N6O3
Molecular Weight688.75 g/mol
Exact Mass688.22
IUPAC Name10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-n2nc(N3c4ccccc4Oc4ccccc43)nc2N2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C44H28N6O3/c1-7-19-37-31(13-1)47(32-14-2-8-20-38(32)51-37)29-25-27-30(28-26-29)50-44(49-35-17-5-11-23-41(35)53-42-24-12-6-18-36(42)49)45-43(46-50)48-33-15-3-9-21-39(33)52-40-22-10-4-16-34(40)48/h1-28H
InChIKeyJIOSGRVYXSAHQI-UHFFFAOYSA-N
XLogP11.99
TPSA68.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine (CID 121244904) is 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc(-n2nc(N3c4ccccc4Oc4ccccc43)nc2N2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine?
The InChIKey is JIOSGRVYXSAHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6O3/c1-7-19-37-31(13-1)47(32-14-2-8-20-38(32)51-37)29-25-27-30(28-26-29)50-44(49-35-17-5-11-23-41(35)53-42-24-12-6-18-36(42)49)45-43(46-50)48-33-15-3-9-21-39(33)52-40-22-10-4-16-34(40)48/h1-28H.
What are the key properties of 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine?
10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine has a molecular weight of 688.75 g/mol, XLogP of 11.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[3,5-di(phenoxazin-10-yl)-1,2,4-triazol-1-yl]phenyl]phenoxazine is sourced from PubChem (CID 121244904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).