CID 159123860

C66H130BO18 — CID 159123860

IUPAC—
SMILESC=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.CC.CC.CC.CC.CC.CC.CC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.COC.COC.[B].c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.4C5H8O2.4C4H8O2.2C2H6O.7C2H6.B/c2*1-2-4-6-5-3-1;4*1-3-5(6)7-4-2;4*1-3-6-4(2)5;2*1-3-2;7*1-2;/h2*1-6H;4*3H,1,4H2,2H3;4*3H2,1-2H3;2*1-2H3;7*1-2H3;
InChIKeyQKKYSPWRQDNLMS-UHFFFAOYSA-N
MW1222.56 g/mol
LogP15.92
Rot. Bonds12

About CID 159123860

CID 159123860 (PubChem CID 159123860) has the molecular formula C66H130BO18 and a molecular weight of 1222.56 g/mol.

Molecular Properties

Compound NameCID 159123860
PubChem CID159123860
Molecular FormulaC66H130BO18
Molecular Weight1222.56 g/mol
Exact Mass1221.94
IUPAC Name—
SMILESC=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.CC.CC.CC.CC.CC.CC.CC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.COC.COC.[B].c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.4C5H8O2.4C4H8O2.2C2H6O.7C2H6.B/c2*1-2-4-6-5-3-1;4*1-3-5(6)7-4-2;4*1-3-6-4(2)5;2*1-3-2;7*1-2;/h2*1-6H;4*3H,1,4H2,2H3;4*3H2,1-2H3;2*1-2H3;7*1-2H3;
InChIKeyQKKYSPWRQDNLMS-UHFFFAOYSA-N
XLogP15.92
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.56
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159123860?
The IUPAC name of CID 159123860 (CID 159123860) is not available.
What is the SMILES notation for CID 159123860?
The canonical SMILES for CID 159123860 is C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.CC.CC.CC.CC.CC.CC.CC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.COC.COC.[B].c1ccccc1.c1ccccc1.
What is the InChIKey of CID 159123860?
The InChIKey is QKKYSPWRQDNLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.4C5H8O2.4C4H8O2.2C2H6O.7C2H6.B/c2*1-2-4-6-5-3-1;4*1-3-5(6)7-4-2;4*1-3-6-4(2)5;2*1-3-2;7*1-2;/h2*1-6H;4*3H,1,4H2,2H3;4*3H2,1-2H3;2*1-2H3;7*1-2H3;.
What are the key properties of CID 159123860?
CID 159123860 has a molecular weight of 1222.56 g/mol, XLogP of 15.92, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159123860 is sourced from PubChem (CID 159123860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).