10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine

C50H28N6O4 — CID 129148096

IUPAC10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(-c2nc3cccnc3o2)c2ccc3c(-c4nc5cccnc5o4)cc(N4c5ccccc5Oc5ccccc54)cc3c2c1
InChIInChI=1S/C50H28N6O4/c1-5-17-43-39(13-1)55(40-14-2-6-18-44(40)57-43)29-25-33-31(35(27-29)47-53-37-11-9-23-51-49(37)59-47)21-22-32-34(33)26-30(28-36(32)48-54-38-12-10-24-52-50(38)60-48)56-41-15-3-7-19-45(41)58-46-20-8-4-16-42(46)56/h1-28H
InChIKeyCDMVJBATIJHQLC-UHFFFAOYSA-N
MW776.81 g/mol
LogP13.55
Rot. Bonds4

About 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine

10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine (PubChem CID 129148096) has the molecular formula C50H28N6O4 and a molecular weight of 776.81 g/mol. Its IUPAC name is 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine.

Molecular Properties

Compound Name10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine
PubChem CID129148096
Molecular FormulaC50H28N6O4
Molecular Weight776.81 g/mol
Exact Mass776.22
IUPAC Name10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(-c2nc3cccnc3o2)c2ccc3c(-c4nc5cccnc5o4)cc(N4c5ccccc5Oc5ccccc54)cc3c2c1
InChIInChI=1S/C50H28N6O4/c1-5-17-43-39(13-1)55(40-14-2-6-18-44(40)57-43)29-25-33-31(35(27-29)47-53-37-11-9-23-51-49(37)59-47)21-22-32-34(33)26-30(28-36(32)48-54-38-12-10-24-52-50(38)60-48)56-41-15-3-7-19-45(41)58-46-20-8-4-16-42(46)56/h1-28H
InChIKeyCDMVJBATIJHQLC-UHFFFAOYSA-N
XLogP13.55
TPSA102.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine?
The IUPAC name of 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine (CID 129148096) is 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine.
What is the SMILES notation for 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine?
The canonical SMILES for 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cc(-c2nc3cccnc3o2)c2ccc3c(-c4nc5cccnc5o4)cc(N4c5ccccc5Oc5ccccc54)cc3c2c1.
What is the InChIKey of 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine?
The InChIKey is CDMVJBATIJHQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6O4/c1-5-17-43-39(13-1)55(40-14-2-6-18-44(40)57-43)29-25-33-31(35(27-29)47-53-37-11-9-23-51-49(37)59-47)21-22-32-34(33)26-30(28-36(32)48-54-38-12-10-24-52-50(38)60-48)56-41-15-3-7-19-45(41)58-46-20-8-4-16-42(46)56/h1-28H.
What are the key properties of 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine?
10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine has a molecular weight of 776.81 g/mol, XLogP of 13.55, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1,8-bis([1,3]oxazolo[5,4-b]pyridin-2-yl)-6-phenoxazin-10-ylphenanthren-3-yl]phenoxazine is sourced from PubChem (CID 129148096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).