bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium

C34H22N2O4Pd — CID 139246627

IUPACbis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium
SMILESOc1ccccc1-c1nc2c(ccc3ccccc32)o1.Oc1ccccc1-c1nc2c(ccc3ccccc32)o1.[Pd]
InChIInChI=1S/2C17H11NO2.Pd/c2*19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20-17;/h2*1-10,19H;
InChIKeyLFBZKNHYDAUWQC-UHFFFAOYSA-N
MW628.98 g/mol
LogP8.70
Rot. Bonds2

About bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium

bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium (PubChem CID 139246627) has the molecular formula C34H22N2O4Pd and a molecular weight of 628.98 g/mol. Its IUPAC name is bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium.

Molecular Properties

Compound Namebis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium
PubChem CID139246627
Molecular FormulaC34H22N2O4Pd
Molecular Weight628.98 g/mol
Exact Mass628.06
IUPAC Namebis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium
SMILESOc1ccccc1-c1nc2c(ccc3ccccc32)o1.Oc1ccccc1-c1nc2c(ccc3ccccc32)o1.[Pd]
InChIInChI=1S/2C17H11NO2.Pd/c2*19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20-17;/h2*1-10,19H;
InChIKeyLFBZKNHYDAUWQC-UHFFFAOYSA-N
XLogP8.70
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.98
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-hydroxyphenyl)-1,3-benzoxazol-4-yl]phenol
CID 135749803
2-pyren-1-ylbenzo[e][1,3]benzoxazole
CID 71545071
5-hydroxy-2-naphthalen-1-yl-1,3-benzoxazole-4-carbaldehyde
CID 155511013
5-hydroxy-2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 163113225
2-(2-hydroxyphenyl)-1,3-benzoxazin-4-one
CID 135685723
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-iodobenzamide
CID 4188409
2-[2-[4-(2-hydroxyphenyl)-1,3-benzoxazol-2-yl]-1,3-benzoxazol-4-yl]phenol
CID 135975699
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-(3-methylphenyl)benzo[e][1,3]benzoxazole
CID 95911000
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-naphtho[2,3-f][1,3]benzoxazol-2-ylphenol
CID 137169500
5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline
CID 91679227

Frequently Asked Questions

What is the IUPAC name of bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium?
The IUPAC name of bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium (CID 139246627) is bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium.
What is the SMILES notation for bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium?
The canonical SMILES for bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium is Oc1ccccc1-c1nc2c(ccc3ccccc32)o1.Oc1ccccc1-c1nc2c(ccc3ccccc32)o1.[Pd].
What is the InChIKey of bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium?
The InChIKey is LFBZKNHYDAUWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11NO2.Pd/c2*19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20-17;/h2*1-10,19H;.
What are the key properties of bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium?
bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium has a molecular weight of 628.98 g/mol, XLogP of 8.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium is sourced from PubChem (CID 139246627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).