dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate

C42H52N4O4Zn2 — CID 139157383

IUPACdizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate
SMILESCCC[N-]c1ccccc1C1=NC(C)(C)CO1.CCC[N-]c1ccccc1C1=NC(C)(C)CO1.[O-]Cc1ccccc1.[O-]Cc1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C14H19N2O.2C7H7O.2Zn/c2*1-4-9-15-12-8-6-5-7-11(12)13-16-14(2,3)10-17-13;2*8-6-7-4-2-1-3-5-7;;/h2*5-8H,4,9-10H2,1-3H3;2*1-5H,6H2;;/q4*-1;2*+2
InChIKeyCPYIPJXOZMENIO-UHFFFAOYSA-N
MW807.68 g/mol
LogP8.40
Rot. Bonds10

About dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate

dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate (PubChem CID 139157383) has the molecular formula C42H52N4O4Zn2 and a molecular weight of 807.68 g/mol. Its IUPAC name is dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate.

Molecular Properties

Compound Namedizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate
PubChem CID139157383
Molecular FormulaC42H52N4O4Zn2
Molecular Weight807.68 g/mol
Exact Mass804.26
IUPAC Namedizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate
SMILESCCC[N-]c1ccccc1C1=NC(C)(C)CO1.CCC[N-]c1ccccc1C1=NC(C)(C)CO1.[O-]Cc1ccccc1.[O-]Cc1ccccc1.[Zn+2].[Zn+2]
InChIInChI=1S/2C14H19N2O.2C7H7O.2Zn/c2*1-4-9-15-12-8-6-5-7-11(12)13-16-14(2,3)10-17-13;2*8-6-7-4-2-1-3-5-7;;/h2*5-8H,4,9-10H2,1-3H3;2*1-5H,6H2;;/q4*-1;2*+2
InChIKeyCPYIPJXOZMENIO-UHFFFAOYSA-N
XLogP8.40
TPSA117.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.68
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2-naphthalen-1-yl-5H-1,3-oxazole
CID 4299365
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)aniline
CID 10583839
2-(2-cyclohexylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15880000
2-(2-butyl-3-methylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14197394
4,4-dimethyl-2-(2-methylsulfanylphenyl)-5H-1,3-oxazole
CID 13047584
4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-5H-1,3-oxazole
CID 688301
2-(2-heptan-2-ylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 10378605
carbon monoxide;chromium;4,4-dimethyl-2-(2-methylphenyl)-5H-1,3-oxazole
CID 11823541
2-(3-benzyl-5-methylfuran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 14973106
2-(1-ethylnaphthalen-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 10848489
[4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane
CID 102479328
4,4-dimethyl-2-(3-phenylpropyl)-5H-1,3-oxazole
CID 10727505

Frequently Asked Questions

What is the IUPAC name of dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate?
The IUPAC name of dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate (CID 139157383) is dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate.
What is the SMILES notation for dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate?
The canonical SMILES for dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate is CCC[N-]c1ccccc1C1=NC(C)(C)CO1.CCC[N-]c1ccccc1C1=NC(C)(C)CO1.[O-]Cc1ccccc1.[O-]Cc1ccccc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate?
The InChIKey is CPYIPJXOZMENIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H19N2O.2C7H7O.2Zn/c2*1-4-9-15-12-8-6-5-7-11(12)13-16-14(2,3)10-17-13;2*8-6-7-4-2-1-3-5-7;;/h2*5-8H,4,9-10H2,1-3H3;2*1-5H,6H2;;/q4*-1;2*+2.
What are the key properties of dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate?
dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate has a molecular weight of 807.68 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis([2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-propylazanide);phenylmethanolate is sourced from PubChem (CID 139157383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).