CID 11239390

C28H39F5O3Yb+ — CID 11239390

IUPAC—
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.Fc1[c-]c(F)c(F)c(F)c1F.[Yb+2]
InChIInChI=1S/C10H15.C6F5.3C4H8O.Yb/c1-6-7(2)9(4)10(5)8(6)3;7-2-1-3(8)5(10)6(11)4(2)9;3*1-2-4-5-3-1;/h1-5H3;;3*1-4H2;/q;-1;;;;+2
InChIKeyVPABDFHLRQKSGX-UHFFFAOYSA-N
MW691.65 g/mol
LogP7.54
Rot. Bonds

About CID 11239390

CID 11239390 (PubChem CID 11239390) has the molecular formula C28H39F5O3Yb+ and a molecular weight of 691.65 g/mol.

Molecular Properties

Compound NameCID 11239390
PubChem CID11239390
Molecular FormulaC28H39F5O3Yb+
Molecular Weight691.65 g/mol
Exact Mass692.22
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.Fc1[c-]c(F)c(F)c(F)c1F.[Yb+2]
InChIInChI=1S/C10H15.C6F5.3C4H8O.Yb/c1-6-7(2)9(4)10(5)8(6)3;7-2-1-3(8)5(10)6(11)4(2)9;3*1-2-4-5-3-1;/h1-5H3;;3*1-4H2;/q;-1;;;;+2
InChIKeyVPABDFHLRQKSGX-UHFFFAOYSA-N
XLogP7.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.65
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

magnesium;bis(manganese(3+));oxolane;octakis(1,2,3,4,5-pentafluorobenzene-6-ide)
CID 11506435
1,2,3,4,5-pentafluorobenzene-6-ide;titanium
CID 87571905
carbanide;1,2,3,4,5-pentafluorobenzene-6-ide;yttrium
CID 59920259
tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)
CID 139131603
CID 172837158
CID 172837158
fluoromethane;oxane
CID 171551127
methane;oxonane
CID 173264202
1,6,11,16,21,26,31-heptaoxacyclopentatriacontane
CID 15446455
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
magnesium;2,3,4,5,6,7,8-heptafluoro-1H-naphthalen-1-ide;bromide
CID 87467832
oxane;1,4-xylene
CID 66995829
cyclobutane;oxolane
CID 158733546

Frequently Asked Questions

What is the IUPAC name of CID 11239390?
The IUPAC name of CID 11239390 (CID 11239390) is not available.
What is the SMILES notation for CID 11239390?
The canonical SMILES for CID 11239390 is C1CCOC1.C1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.Fc1[c-]c(F)c(F)c(F)c1F.[Yb+2].
What is the InChIKey of CID 11239390?
The InChIKey is VPABDFHLRQKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.C6F5.3C4H8O.Yb/c1-6-7(2)9(4)10(5)8(6)3;7-2-1-3(8)5(10)6(11)4(2)9;3*1-2-4-5-3-1;/h1-5H3;;3*1-4H2;/q;-1;;;;+2.
What are the key properties of CID 11239390?
CID 11239390 has a molecular weight of 691.65 g/mol, XLogP of 7.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11239390 is sourced from PubChem (CID 11239390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).