bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)

C42H38HfN2O6 — CID 139173225

IUPACbis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)
SMILESCC(C)(C)[O-].CC(C)(C)[O-].[Hf+4].[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1
InChIInChI=1S/2C17H11NO2.2C4H9O.Hf/c2*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;2*1-4(2,3)5;/h2*1-10,19H;2*1-3H3;/q;;2*-1;+4/p-2
InChIKeyZQXQAUFPCDDOHM-UHFFFAOYSA-L
MW845.26 g/mol
LogP7.73
Rot. Bonds2

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

bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate) (PubChem CID 139173225) has the molecular formula C42H38HfN2O6 and a molecular weight of 845.26 g/mol. Its IUPAC name is bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate).

Molecular Properties

Compound Namebis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)
PubChem CID139173225
Molecular FormulaC42H38HfN2O6
Molecular Weight845.26 g/mol
Exact Mass846.22
IUPAC Namebis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)
SMILESCC(C)(C)[O-].CC(C)(C)[O-].[Hf+4].[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1
InChIInChI=1S/2C17H11NO2.2C4H9O.Hf/c2*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;2*1-4(2,3)5;/h2*1-10,19H;2*1-3H3;/q;;2*-1;+4/p-2
InChIKeyZQXQAUFPCDDOHM-UHFFFAOYSA-L
XLogP7.73
TPSA144.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)?
The IUPAC name of bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate) (CID 139173225) is bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate).
What is the SMILES notation for bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)?
The canonical SMILES for bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate) is CC(C)(C)[O-].CC(C)(C)[O-].[Hf+4].[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.[O-]c1ccc2ccccc2c1-c1nc2ccccc2o1.
What is the InChIKey of bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)?
The InChIKey is ZQXQAUFPCDDOHM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H11NO2.2C4H9O.Hf/c2*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;2*1-4(2,3)5;/h2*1-10,19H;2*1-3H3;/q;;2*-1;+4/p-2.
What are the key properties of bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)?
bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate) has a molecular weight of 845.26 g/mol, XLogP of 7.73, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate) is sourced from PubChem (CID 139173225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).