CID 46861677

C34H19ClF12FeN2O2+2 — CID 46861677

IUPAC—
SMILESFC(F)(F)c1cc(OC[C]2[CH][CH][CH][CH]2)c2ccc(Cl)c(C(F)(F)F)c2n1.FC(F)(F)c1cc(OC[C]2[CH][CH][CH][CH]2)c2cccc(C(F)(F)F)c2n1.[Fe+2]
InChIInChI=1S/C17H9ClF6NO.C17H10F6NO.Fe/c18-11-6-5-10-12(26-8-9-3-1-2-4-9)7-13(16(19,20)21)25-15(10)14(11)17(22,23)24;18-16(19,20)12-7-3-6-11-13(25-9-10-4-1-2-5-10)8-14(17(21,22)23)24-15(11)12;/h1-7H,8H2;1-8H,9H2;/q;;+2
InChIKeyYOORBOIVSZNLEU-UHFFFAOYSA-N
MW806.81 g/mol
LogP10.76
Rot. Bonds6

About CID 46861677

CID 46861677 (PubChem CID 46861677) has the molecular formula C34H19ClF12FeN2O2+2 and a molecular weight of 806.81 g/mol.

Molecular Properties

Compound NameCID 46861677
PubChem CID46861677
Molecular FormulaC34H19ClF12FeN2O2+2
Molecular Weight806.81 g/mol
Exact Mass806.03
IUPAC Name—
SMILESFC(F)(F)c1cc(OC[C]2[CH][CH][CH][CH]2)c2ccc(Cl)c(C(F)(F)F)c2n1.FC(F)(F)c1cc(OC[C]2[CH][CH][CH][CH]2)c2cccc(C(F)(F)F)c2n1.[Fe+2]
InChIInChI=1S/C17H9ClF6NO.C17H10F6NO.Fe/c18-11-6-5-10-12(26-8-9-3-1-2-4-9)7-13(16(19,20)21)25-15(10)14(11)17(22,23)24;18-16(19,20)12-7-3-6-11-13(25-9-10-4-1-2-5-10)8-14(17(21,22)23)24-15(11)12;/h1-7H,8H2;1-8H,9H2;/q;;+2
InChIKeyYOORBOIVSZNLEU-UHFFFAOYSA-N
XLogP10.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.81
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-pyridin-2-ylmethyl]-tert-butyl-dimethylsilane
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hexyl 5-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]-1,2-oxazole-3-carboxylate
CID 46230031
[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-pyridin-2-ylmethyl]-trimethylsilane
CID 23256517
[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol
CID 88591212
methyl 2-[[4-[4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]phenyl]phenyl]sulfonylamino]-2-hydroxybutanoate
CID 151253829
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate
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(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987

Frequently Asked Questions

What is the IUPAC name of CID 46861677?
The IUPAC name of CID 46861677 (CID 46861677) is not available.
What is the SMILES notation for CID 46861677?
The canonical SMILES for CID 46861677 is FC(F)(F)c1cc(OC[C]2[CH][CH][CH][CH]2)c2ccc(Cl)c(C(F)(F)F)c2n1.FC(F)(F)c1cc(OC[C]2[CH][CH][CH][CH]2)c2cccc(C(F)(F)F)c2n1.[Fe+2].
What is the InChIKey of CID 46861677?
The InChIKey is YOORBOIVSZNLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF6NO.C17H10F6NO.Fe/c18-11-6-5-10-12(26-8-9-3-1-2-4-9)7-13(16(19,20)21)25-15(10)14(11)17(22,23)24;18-16(19,20)12-7-3-6-11-13(25-9-10-4-1-2-5-10)8-14(17(21,22)23)24-15(11)12;/h1-7H,8H2;1-8H,9H2;/q;;+2.
What are the key properties of CID 46861677?
CID 46861677 has a molecular weight of 806.81 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46861677 is sourced from PubChem (CID 46861677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).