CID 59064230

C45H79O14Si4Y-2 — CID 59064230

IUPAC—
SMILESCCC(C)(C)C(=O)O[C-](C)C.CCC(C)(CC(C)(CC(C)(CC(=O)OC)C1C(=O)OC(=O)C1CC(C)(C)C(=O)OCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1)C(=O)O)C(=O)O[C-](C)C.[Y]
InChIInChI=1S/C36H62O12Si4.C9H17O2.Y/c1-14-34(6,32(43)47-24(2)3)17-36(8,30(40)41)18-35(7,16-26(37)44-9)27-25(28(38)48-29(27)39)15-33(4,5)31(42)45-19-46-52(13)22-50(11)20-49(10)21-51(12)23-52;1-6-9(4,5)8(10)11-7(2)3;/h25,27H,14-23H2,1-13H3,(H,40,41);6H2,1-5H3;/q2*-1;
InChIKeyABZNIRDSFDQVFA-UHFFFAOYSA-N
MW1045.36 g/mol
LogP8.86
Rot. Bonds20

About CID 59064230

CID 59064230 (PubChem CID 59064230) has the molecular formula C45H79O14Si4Y-2 and a molecular weight of 1045.36 g/mol.

Molecular Properties

Compound NameCID 59064230
PubChem CID59064230
Molecular FormulaC45H79O14Si4Y-2
Molecular Weight1045.36 g/mol
Exact Mass1044.36
IUPAC Name—
SMILESCCC(C)(C)C(=O)O[C-](C)C.CCC(C)(CC(C)(CC(C)(CC(=O)OC)C1C(=O)OC(=O)C1CC(C)(C)C(=O)OCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1)C(=O)O)C(=O)O[C-](C)C.[Y]
InChIInChI=1S/C36H62O12Si4.C9H17O2.Y/c1-14-34(6,32(43)47-24(2)3)17-36(8,30(40)41)18-35(7,16-26(37)44-9)27-25(28(38)48-29(27)39)15-33(4,5)31(42)45-19-46-52(13)22-50(11)20-49(10)21-51(12)23-52;1-6-9(4,5)8(10)11-7(2)3;/h25,27H,14-23H2,1-13H3,(H,40,41);6H2,1-5H3;/q2*-1;
InChIKeyABZNIRDSFDQVFA-UHFFFAOYSA-N
XLogP8.86
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.36
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59064230?
The IUPAC name of CID 59064230 (CID 59064230) is not available.
What is the SMILES notation for CID 59064230?
The canonical SMILES for CID 59064230 is CCC(C)(C)C(=O)O[C-](C)C.CCC(C)(CC(C)(CC(C)(CC(=O)OC)C1C(=O)OC(=O)C1CC(C)(C)C(=O)OCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1)C(=O)O)C(=O)O[C-](C)C.[Y].
What is the InChIKey of CID 59064230?
The InChIKey is ABZNIRDSFDQVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O12Si4.C9H17O2.Y/c1-14-34(6,32(43)47-24(2)3)17-36(8,30(40)41)18-35(7,16-26(37)44-9)27-25(28(38)48-29(27)39)15-33(4,5)31(42)45-19-46-52(13)22-50(11)20-49(10)21-51(12)23-52;1-6-9(4,5)8(10)11-7(2)3;/h25,27H,14-23H2,1-13H3,(H,40,41);6H2,1-5H3;/q2*-1;.
What are the key properties of CID 59064230?
CID 59064230 has a molecular weight of 1045.36 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59064230 is sourced from PubChem (CID 59064230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).