2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)

C48H88Cl8N6O14Pt3 — CID 161298962

IUPAC2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)
SMILESCC(=O)Oc1ccccc1C(=O)O.CC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.O=C(O)C(Cl)Cl.[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-]
InChIInChI=1S/C13H18O2.C9H8O4.3C8H16O2.C2H2Cl2O2.6ClH.6H2N.3Pt/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-6(10)13-8-5-3-2-4-7(8)9(11)12;3*1-3-5-7(6-4-2)8(9)10;3-1(4)2(5)6;;;;;;;;;;;;;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-5H,1H3,(H,11,12);3*7H,3-6H2,1-2H3,(H,9,10);1H,(H,5,6);6*1H;6*1H2;;;/q;;;;;;;;;;;;6*-1;3*+4/p-6
InChIKeyULHSSOIDIOMGGT-UHFFFAOYSA-H
MW1842.12 g/mol
LogP20.55
Rot. Bonds22

About 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)

2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid) (PubChem CID 161298962) has the molecular formula C48H88Cl8N6O14Pt3 and a molecular weight of 1842.12 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid).

Molecular Properties

Compound Name2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)
PubChem CID161298962
Molecular FormulaC48H88Cl8N6O14Pt3
Molecular Weight1842.12 g/mol
Exact Mass1837.28
IUPAC Name2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)
SMILESCC(=O)Oc1ccccc1C(=O)O.CC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.O=C(O)C(Cl)Cl.[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-]
InChIInChI=1S/C13H18O2.C9H8O4.3C8H16O2.C2H2Cl2O2.6ClH.6H2N.3Pt/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-6(10)13-8-5-3-2-4-7(8)9(11)12;3*1-3-5-7(6-4-2)8(9)10;3-1(4)2(5)6;;;;;;;;;;;;;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-5H,1H3,(H,11,12);3*7H,3-6H2,1-2H3,(H,9,10);1H,(H,5,6);6*1H;6*1H2;;;/q;;;;;;;;;;;;6*-1;3*+4/p-6
InChIKeyULHSSOIDIOMGGT-UHFFFAOYSA-H
XLogP20.55
TPSA451.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001842.12
LogP ≤ 520.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)?
The IUPAC name of 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid) (CID 161298962) is 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid).
What is the SMILES notation for 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)?
The canonical SMILES for 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid) is CC(=O)Oc1ccccc1C(=O)O.CC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)O.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.O=C(O)C(Cl)Cl.[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].
What is the InChIKey of 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)?
The InChIKey is ULHSSOIDIOMGGT-UHFFFAOYSA-H. The full InChI is InChI=1S/C13H18O2.C9H8O4.3C8H16O2.C2H2Cl2O2.6ClH.6H2N.3Pt/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-6(10)13-8-5-3-2-4-7(8)9(11)12;3*1-3-5-7(6-4-2)8(9)10;3-1(4)2(5)6;;;;;;;;;;;;;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-5H,1H3,(H,11,12);3*7H,3-6H2,1-2H3,(H,9,10);1H,(H,5,6);6*1H;6*1H2;;;/q;;;;;;;;;;;;6*-1;3*+4/p-6.
What are the key properties of 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)?
2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid) has a molecular weight of 1842.12 g/mol, XLogP of 20.55, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid) is sourced from PubChem (CID 161298962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).