octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))

C136H80N8O16Zr2 — CID 139173222

IUPACoctakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))
SMILES[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[Zr+4].[Zr+4]
InChIInChI=1S/8C17H11NO2.2Zr/c8*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;;/h8*1-10,19H;;/q;;;;;;;;2*+4/p-8
InChIKeyWIMOXILUWPPHKM-UHFFFAOYSA-F
MW2264.62 g/mol
LogP29.77
Rot. Bonds8

About octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))

octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+)) (PubChem CID 139173222) has the molecular formula C136H80N8O16Zr2 and a molecular weight of 2264.62 g/mol. Its IUPAC name is octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+)).

Molecular Properties

Compound Nameoctakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))
PubChem CID139173222
Molecular FormulaC136H80N8O16Zr2
Molecular Weight2264.62 g/mol
Exact Mass2260.38
IUPAC Nameoctakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))
SMILES[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[Zr+4].[Zr+4]
InChIInChI=1S/8C17H11NO2.2Zr/c8*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;;/h8*1-10,19H;;/q;;;;;;;;2*+4/p-8
InChIKeyWIMOXILUWPPHKM-UHFFFAOYSA-F
XLogP29.77
TPSA392.72 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.62
LogP ≤ 529.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))?
The IUPAC name of octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+)) (CID 139173222) is octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+)).
What is the SMILES notation for octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))?
The canonical SMILES for octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+)) is [O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[Zr+4].[Zr+4].
What is the InChIKey of octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))?
The InChIKey is WIMOXILUWPPHKM-UHFFFAOYSA-F. The full InChI is InChI=1S/8C17H11NO2.2Zr/c8*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;;/h8*1-10,19H;;/q;;;;;;;;2*+4/p-8.
What are the key properties of octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+))?
octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+)) has a molecular weight of 2264.62 g/mol, XLogP of 29.77, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);bis(zirconium(4+)) is sourced from PubChem (CID 139173222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).