CID 160987921

C38H106B2I2O12 — CID 160987921

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CC.CC.COCOC(COCC(C)O)COCC(C)O.II.[B]OC(C)COCC(COCC(C)O[B])OCOC
InChIInChI=1S/C11H22B2O6.C11H24O6.2C2H6.12CH4.I2/c1-9(18-12)4-15-6-11(17-8-14-3)7-16-5-10(2)19-13;1-9(12)4-15-6-11(17-8-14-3)7-16-5-10(2)13;2*1-2;;;;;;;;;;;;;1-2/h9-11H,4-8H2,1-3H3;9-13H,4-8H2,1-3H3;2*1-2H3;12*1H4;
InChIKeySSLIIPDXQHPTKV-UHFFFAOYSA-N
MW1030.69 g/mol
LogP11.21
Rot. Bonds24

About CID 160987921

CID 160987921 (PubChem CID 160987921) has the molecular formula C38H106B2I2O12 and a molecular weight of 1030.69 g/mol.

Molecular Properties

Compound NameCID 160987921
PubChem CID160987921
Molecular FormulaC38H106B2I2O12
Molecular Weight1030.69 g/mol
Exact Mass1030.60
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CC.CC.COCOC(COCC(C)O)COCC(C)O.II.[B]OC(C)COCC(COCC(C)O[B])OCOC
InChIInChI=1S/C11H22B2O6.C11H24O6.2C2H6.12CH4.I2/c1-9(18-12)4-15-6-11(17-8-14-3)7-16-5-10(2)19-13;1-9(12)4-15-6-11(17-8-14-3)7-16-5-10(2)13;2*1-2;;;;;;;;;;;;;1-2/h9-11H,4-8H2,1-3H3;9-13H,4-8H2,1-3H3;2*1-2H3;12*1H4;
InChIKeySSLIIPDXQHPTKV-UHFFFAOYSA-N
XLogP11.21
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.69
LogP ≤ 511.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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1,2,3-tris(methoxymethoxy)propane
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(2S)-1-[(2S)-2-hydroxypropoxy]propan-2-ol
CID 6950271
1-[2-[2-[1-(2-methoxypropoxy)propan-2-yloxy]ethoxy]propoxy]propan-2-ol
CID 122545429
1-[2-(1-methoxypropan-2-yloxy)ethoxy]propan-2-ol
CID 18709988
1-[2-[1,3-bis(2-methylpropoxy)propan-2-yloxymethoxy]-3-(2-methylpropoxy)propoxy]-2-methylpropane
CID 19753155
(2R,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 135011021
1-(1-butoxypropan-2-yloxy)propan-2-ol;1-(1-methoxypropan-2-yloxy)propan-2-ol
CID 88546913
1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane
CID 159503599
[2-hydroxy-3-[1-(2-hydroxypropoxy)propan-2-yloxy]propyl]-trimethylazanium
CID 21106306
1-[2-(1-phosphanyloxypropan-2-yloxy)propoxy]propan-2-ol
CID 59288646
1-methoxypropan-2-ol chloride
CID 23303898

Frequently Asked Questions

What is the IUPAC name of CID 160987921?
The IUPAC name of CID 160987921 (CID 160987921) is not available.
What is the SMILES notation for CID 160987921?
The canonical SMILES for CID 160987921 is C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.COCOC(COCC(C)O)COCC(C)O.II.[B]OC(C)COCC(COCC(C)O[B])OCOC.
What is the InChIKey of CID 160987921?
The InChIKey is SSLIIPDXQHPTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22B2O6.C11H24O6.2C2H6.12CH4.I2/c1-9(18-12)4-15-6-11(17-8-14-3)7-16-5-10(2)19-13;1-9(12)4-15-6-11(17-8-14-3)7-16-5-10(2)13;2*1-2;;;;;;;;;;;;;1-2/h9-11H,4-8H2,1-3H3;9-13H,4-8H2,1-3H3;2*1-2H3;12*1H4;.
What are the key properties of CID 160987921?
CID 160987921 has a molecular weight of 1030.69 g/mol, XLogP of 11.21, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160987921 is sourced from PubChem (CID 160987921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).