tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium

C56H44N4O8Zr — CID 173044170

IUPACtetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
SMILESCc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.[Zr]
InChIInChI=1S/4C14H11NO2.Zr/c4*1-9-6-7-13-11(8-9)15-14(17-13)10-4-2-3-5-12(10)16;/h4*2-8,16H,1H3;
InChIKeyNJEVXNLVPRXKIV-UHFFFAOYSA-N
MW992.21 g/mol
LogP14.03
Rot. Bonds4

About tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium

tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium (PubChem CID 173044170) has the molecular formula C56H44N4O8Zr and a molecular weight of 992.21 g/mol. Its IUPAC name is tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium.

Molecular Properties

Compound Nametetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
PubChem CID173044170
Molecular FormulaC56H44N4O8Zr
Molecular Weight992.21 g/mol
Exact Mass990.22
IUPAC Nametetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
SMILESCc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.[Zr]
InChIInChI=1S/4C14H11NO2.Zr/c4*1-9-6-7-13-11(8-9)15-14(17-13)10-4-2-3-5-12(10)16;/h4*2-8,16H,1H3;
InChIKeyNJEVXNLVPRXKIV-UHFFFAOYSA-N
XLogP14.03
TPSA185.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.21
LogP ≤ 514.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 157482621
2-(5-amino-1,3-benzoxazol-2-yl)-5-methylphenol
CID 136802404
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-(2-chloro-3-pyridinyl)-5-methyl-1,3-benzoxazole
CID 1472067
azane;2-(1,3-benzoxazol-2-yl)phenol;phenol;toluene
CID 160629799
5-methyl-2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 67188632
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-naphtho[2,3-f][1,3]benzoxazol-2-ylphenol
CID 137169500
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
2-chloro-6-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 107051373

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium?
The IUPAC name of tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium (CID 173044170) is tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium.
What is the SMILES notation for tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium?
The canonical SMILES for tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium is Cc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.Cc1ccc2oc(-c3ccccc3O)nc2c1.[Zr].
What is the InChIKey of tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium?
The InChIKey is NJEVXNLVPRXKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H11NO2.Zr/c4*1-9-6-7-13-11(8-9)15-14(17-13)10-4-2-3-5-12(10)16;/h4*2-8,16H,1H3;.
What are the key properties of tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium?
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium has a molecular weight of 992.21 g/mol, XLogP of 14.03, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium is sourced from PubChem (CID 173044170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).