CID 157265170

C82H172B2O8 — CID 157265170

IUPAC—
SMILESC=CCC.C=CCOCC.C=CCOCC.C=CCOCC.C=CCOCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.[B].[B].c1ccccc1.c1ccccc1
InChIInChI=1S/2C7H8.2C6H6.4C5H10O.C4H8.4C2H6O.12C2H6.2B/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;4*1-3-5-6-4-2;1-3-4-2;4*1-3-2;12*1-2;;/h2*2-6H,1H3;2*1-6H;4*3H,1,4-5H2,2H3;3H,1,4H2,2H3;4*1-2H3;12*1-2H3;;
InChIKeyHZZATYUDEPLMPM-UHFFFAOYSA-N
MW1307.89 g/mol
LogP26.38
Rot. Bonds13

About CID 157265170

CID 157265170 (PubChem CID 157265170) has the molecular formula C82H172B2O8 and a molecular weight of 1307.89 g/mol.

Molecular Properties

Compound NameCID 157265170
PubChem CID157265170
Molecular FormulaC82H172B2O8
Molecular Weight1307.89 g/mol
Exact Mass1307.32
IUPAC Name—
SMILESC=CCC.C=CCOCC.C=CCOCC.C=CCOCC.C=CCOCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.[B].[B].c1ccccc1.c1ccccc1
InChIInChI=1S/2C7H8.2C6H6.4C5H10O.C4H8.4C2H6O.12C2H6.2B/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;4*1-3-5-6-4-2;1-3-4-2;4*1-3-2;12*1-2;;/h2*2-6H,1H3;2*1-6H;4*3H,1,4-5H2,2H3;3H,1,4H2,2H3;4*1-2H3;12*1-2H3;;
InChIKeyHZZATYUDEPLMPM-UHFFFAOYSA-N
XLogP26.38
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.89
LogP ≤ 526.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 157265170?
The IUPAC name of CID 157265170 (CID 157265170) is not available.
What is the SMILES notation for CID 157265170?
The canonical SMILES for CID 157265170 is C=CCC.C=CCOCC.C=CCOCC.C=CCOCC.C=CCOCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.Cc1ccccc1.Cc1ccccc1.[B].[B].c1ccccc1.c1ccccc1.
What is the InChIKey of CID 157265170?
The InChIKey is HZZATYUDEPLMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8.2C6H6.4C5H10O.C4H8.4C2H6O.12C2H6.2B/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;4*1-3-5-6-4-2;1-3-4-2;4*1-3-2;12*1-2;;/h2*2-6H,1H3;2*1-6H;4*3H,1,4-5H2,2H3;3H,1,4H2,2H3;4*1-2H3;12*1-2H3;;.
What are the key properties of CID 157265170?
CID 157265170 has a molecular weight of 1307.89 g/mol, XLogP of 26.38, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157265170 is sourced from PubChem (CID 157265170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).