CID 161433752

C24H4BF20O4 — CID 161433752

IUPAC—
SMILESOc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.[B]
InChIInChI=1S/4C6HF5O.B/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;/h4*12H;
InChIKeyVYJCXTFPIVKAFM-UHFFFAOYSA-N
MW747.06 g/mol
LogP7.97
Rot. Bonds

About CID 161433752

CID 161433752 (PubChem CID 161433752) has the molecular formula C24H4BF20O4 and a molecular weight of 747.06 g/mol.

Molecular Properties

Compound NameCID 161433752
PubChem CID161433752
Molecular FormulaC24H4BF20O4
Molecular Weight747.06 g/mol
Exact Mass746.99
IUPAC Name—
SMILESOc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.[B]
InChIInChI=1S/4C6HF5O.B/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;/h4*12H;
InChIKeyVYJCXTFPIVKAFM-UHFFFAOYSA-N
XLogP7.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.06
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161433752?
The IUPAC name of CID 161433752 (CID 161433752) is not available.
What is the SMILES notation for CID 161433752?
The canonical SMILES for CID 161433752 is Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.[B].
What is the InChIKey of CID 161433752?
The InChIKey is VYJCXTFPIVKAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6HF5O.B/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;/h4*12H;.
What are the key properties of CID 161433752?
CID 161433752 has a molecular weight of 747.06 g/mol, XLogP of 7.97, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161433752 is sourced from PubChem (CID 161433752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).