CID 157291431

C46H58B3ClF3O6 — CID 157291431

IUPAC—
SMILESCC.CC.CC.Cc1cc(C2CC(=O)CC(=O)C2)cc(C(F)(F)F)c1.Cc1cc(Cl)cc(C2CC(=O)CC(=O)C2)c1.Cc1cccc(C2CC(=O)CC(=O)C2)c1.[B].[B].[B]
InChIInChI=1S/C14H13F3O2.C13H13ClO2.C13H14O2.3C2H6.3B/c1-8-2-9(4-11(3-8)14(15,16)17)10-5-12(18)7-13(19)6-10;1-8-2-9(4-11(14)3-8)10-5-12(15)7-13(16)6-10;1-9-3-2-4-10(5-9)11-6-12(14)8-13(15)7-11;3*1-2;;;/h2-4,10H,5-7H2,1H3;2-4,10H,5-7H2,1H3;2-5,11H,6-8H2,1H3;3*1-2H3;;;
InChIKeyOGAZNSYRDOWBET-UHFFFAOYSA-N
MW831.85 g/mol
LogP10.81
Rot. Bonds3

About CID 157291431

CID 157291431 (PubChem CID 157291431) has the molecular formula C46H58B3ClF3O6 and a molecular weight of 831.85 g/mol.

Molecular Properties

Compound NameCID 157291431
PubChem CID157291431
Molecular FormulaC46H58B3ClF3O6
Molecular Weight831.85 g/mol
Exact Mass831.42
IUPAC Name—
SMILESCC.CC.CC.Cc1cc(C2CC(=O)CC(=O)C2)cc(C(F)(F)F)c1.Cc1cc(Cl)cc(C2CC(=O)CC(=O)C2)c1.Cc1cccc(C2CC(=O)CC(=O)C2)c1.[B].[B].[B]
InChIInChI=1S/C14H13F3O2.C13H13ClO2.C13H14O2.3C2H6.3B/c1-8-2-9(4-11(3-8)14(15,16)17)10-5-12(18)7-13(19)6-10;1-8-2-9(4-11(14)3-8)10-5-12(15)7-13(16)6-10;1-9-3-2-4-10(5-9)11-6-12(14)8-13(15)7-11;3*1-2;;;/h2-4,10H,5-7H2,1H3;2-4,10H,5-7H2,1H3;2-5,11H,6-8H2,1H3;3*1-2H3;;;
InChIKeyOGAZNSYRDOWBET-UHFFFAOYSA-N
XLogP10.81
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.85
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157291431?
The IUPAC name of CID 157291431 (CID 157291431) is not available.
What is the SMILES notation for CID 157291431?
The canonical SMILES for CID 157291431 is CC.CC.CC.Cc1cc(C2CC(=O)CC(=O)C2)cc(C(F)(F)F)c1.Cc1cc(Cl)cc(C2CC(=O)CC(=O)C2)c1.Cc1cccc(C2CC(=O)CC(=O)C2)c1.[B].[B].[B].
What is the InChIKey of CID 157291431?
The InChIKey is OGAZNSYRDOWBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2.C13H13ClO2.C13H14O2.3C2H6.3B/c1-8-2-9(4-11(3-8)14(15,16)17)10-5-12(18)7-13(19)6-10;1-8-2-9(4-11(14)3-8)10-5-12(15)7-13(16)6-10;1-9-3-2-4-10(5-9)11-6-12(14)8-13(15)7-11;3*1-2;;;/h2-4,10H,5-7H2,1H3;2-4,10H,5-7H2,1H3;2-5,11H,6-8H2,1H3;3*1-2H3;;;.
What are the key properties of CID 157291431?
CID 157291431 has a molecular weight of 831.85 g/mol, XLogP of 10.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157291431 is sourced from PubChem (CID 157291431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).