CID 162222280

C54H84B3O6 — CID 162222280

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CCc1ccc(C2CC(=O)CC(=O)C2)cc1.CCc1cccc(C2CC(=O)CC(=O)C2)c1.CCc1ccccc1C1CC(=O)CC(=O)C1.[B].[B].[B]
InChIInChI=1S/3C14H16O2.6C2H6.3B/c1-2-10-3-5-11(6-4-10)12-7-13(15)9-14(16)8-12;1-2-10-4-3-5-11(6-10)12-7-13(15)9-14(16)8-12;1-2-10-5-3-4-6-14(10)11-7-12(15)9-13(16)8-11;6*1-2;;;/h2*3-6,12H,2,7-9H2,1H3;3-6,11H,2,7-9H2,1H3;6*1-2H3;;;
InChIKeyFXSOXNLETPHFBZ-UHFFFAOYSA-N
MW861.70 g/mol
LogP12.98
Rot. Bonds6

About CID 162222280

CID 162222280 (PubChem CID 162222280) has the molecular formula C54H84B3O6 and a molecular weight of 861.70 g/mol.

Molecular Properties

Compound NameCID 162222280
PubChem CID162222280
Molecular FormulaC54H84B3O6
Molecular Weight861.70 g/mol
Exact Mass861.65
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CCc1ccc(C2CC(=O)CC(=O)C2)cc1.CCc1cccc(C2CC(=O)CC(=O)C2)c1.CCc1ccccc1C1CC(=O)CC(=O)C1.[B].[B].[B]
InChIInChI=1S/3C14H16O2.6C2H6.3B/c1-2-10-3-5-11(6-4-10)12-7-13(15)9-14(16)8-12;1-2-10-4-3-5-11(6-10)12-7-13(15)9-14(16)8-12;1-2-10-5-3-4-6-14(10)11-7-12(15)9-13(16)8-11;6*1-2;;;/h2*3-6,12H,2,7-9H2,1H3;3-6,11H,2,7-9H2,1H3;6*1-2H3;;;
InChIKeyFXSOXNLETPHFBZ-UHFFFAOYSA-N
XLogP12.98
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.70
LogP ≤ 512.98
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 162222280?
The IUPAC name of CID 162222280 (CID 162222280) is not available.
What is the SMILES notation for CID 162222280?
The canonical SMILES for CID 162222280 is CC.CC.CC.CC.CC.CC.CCc1ccc(C2CC(=O)CC(=O)C2)cc1.CCc1cccc(C2CC(=O)CC(=O)C2)c1.CCc1ccccc1C1CC(=O)CC(=O)C1.[B].[B].[B].
What is the InChIKey of CID 162222280?
The InChIKey is FXSOXNLETPHFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H16O2.6C2H6.3B/c1-2-10-3-5-11(6-4-10)12-7-13(15)9-14(16)8-12;1-2-10-4-3-5-11(6-10)12-7-13(15)9-14(16)8-12;1-2-10-5-3-4-6-14(10)11-7-12(15)9-13(16)8-11;6*1-2;;;/h2*3-6,12H,2,7-9H2,1H3;3-6,11H,2,7-9H2,1H3;6*1-2H3;;;.
What are the key properties of CID 162222280?
CID 162222280 has a molecular weight of 861.70 g/mol, XLogP of 12.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162222280 is sourced from PubChem (CID 162222280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).