CID 162267338

C110H183B11O11 — CID 162267338

IUPAC—
SMILES[B]OCC1C(=C)C(C)=C(C)C1C.[B]OCC1C(=C)C(C)C(=C)C1C.[B]OCC1C(=C)C(C)C(C)C1C.[B]OCC1C(C)=C(C)C(=C)C1C.[B]OCC1C(C)=C(C)C(C)C1C.[B]OCC1C(C)C(=C)C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)C(C)C1C
InChIInChI=1S/C10H19BO.7C10H17BO.3C10H15BO/c11*1-6-7(2)9(4)10(5-12-11)8(6)3/h6-10H,5H2,1-4H3;4*8-10H,5H2,1-4H3;6,8,10H,5H2,1-4H3;6-7,9-10H,3,5H2,1-2,4H3;7-10H,1,5H2,2-4H3;9-10H,3,5H2,1-2,4H3;8,10H,1,5H2,2-4H3;7-8,10H,1,4-5H2,2-3H3
InChIKeyHQWUKJWHAGBGMA-UHFFFAOYSA-N
MW1800.59 g/mol
LogP24.84
Rot. Bonds22

About CID 162267338

CID 162267338 (PubChem CID 162267338) has the molecular formula C110H183B11O11 and a molecular weight of 1800.59 g/mol.

Molecular Properties

Compound NameCID 162267338
PubChem CID162267338
Molecular FormulaC110H183B11O11
Molecular Weight1800.59 g/mol
Exact Mass1801.48
IUPAC Name—
SMILES[B]OCC1C(=C)C(C)=C(C)C1C.[B]OCC1C(=C)C(C)C(=C)C1C.[B]OCC1C(=C)C(C)C(C)C1C.[B]OCC1C(C)=C(C)C(=C)C1C.[B]OCC1C(C)=C(C)C(C)C1C.[B]OCC1C(C)C(=C)C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)C(C)C1C
InChIInChI=1S/C10H19BO.7C10H17BO.3C10H15BO/c11*1-6-7(2)9(4)10(5-12-11)8(6)3/h6-10H,5H2,1-4H3;4*8-10H,5H2,1-4H3;6,8,10H,5H2,1-4H3;6-7,9-10H,3,5H2,1-2,4H3;7-10H,1,5H2,2-4H3;9-10H,3,5H2,1-2,4H3;8,10H,1,5H2,2-4H3;7-8,10H,1,4-5H2,2-3H3
InChIKeyHQWUKJWHAGBGMA-UHFFFAOYSA-N
XLogP24.84
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.59
LogP ≤ 524.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162267338?
The IUPAC name of CID 162267338 (CID 162267338) is not available.
What is the SMILES notation for CID 162267338?
The canonical SMILES for CID 162267338 is [B]OCC1C(=C)C(C)=C(C)C1C.[B]OCC1C(=C)C(C)C(=C)C1C.[B]OCC1C(=C)C(C)C(C)C1C.[B]OCC1C(C)=C(C)C(=C)C1C.[B]OCC1C(C)=C(C)C(C)C1C.[B]OCC1C(C)C(=C)C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)=C(C)C1C.[B]OCC1C(C)C(C)C(C)C1C.
What is the InChIKey of CID 162267338?
The InChIKey is HQWUKJWHAGBGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BO.7C10H17BO.3C10H15BO/c11*1-6-7(2)9(4)10(5-12-11)8(6)3/h6-10H,5H2,1-4H3;4*8-10H,5H2,1-4H3;6,8,10H,5H2,1-4H3;6-7,9-10H,3,5H2,1-2,4H3;7-10H,1,5H2,2-4H3;9-10H,3,5H2,1-2,4H3;8,10H,1,5H2,2-4H3;7-8,10H,1,4-5H2,2-3H3.
What are the key properties of CID 162267338?
CID 162267338 has a molecular weight of 1800.59 g/mol, XLogP of 24.84, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162267338 is sourced from PubChem (CID 162267338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).