CID 159236189

C63H121Al2BLiNO17S8 — CID 159236189

IUPAC—
SMILESC1CCOC1.C=CCOCC(COCC=C)(COCC=C)COCC=C.CC(=O)SCCCOCC(COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O.N=[Al].SCCCOCC(COCCCS)(COCCCS)COCCCS.[AlH3].[B].[H-].[Li+]
InChIInChI=1S/C25H44O8S4.C17H36O4S4.C17H28O4.C4H8O.2Al.B.Li.HN.4H/c1-21(26)34-13-5-9-30-17-25(18-31-10-6-14-35-22(2)27,19-32-11-7-15-36-23(3)28)20-33-12-8-16-37-24(4)29;22-9-1-5-18-13-17(14-19-6-2-10-23,15-20-7-3-11-24)16-21-8-4-12-25;1-5-9-18-13-17(14-19-10-6-2,15-20-11-7-3)16-21-12-8-4;1-2-4-5-3-1;;;;;;;;;/h5-20H2,1-4H3;22-25H,1-16H2;5-8H,1-4,9-16H2;1-4H2;;;;;1H;;;;/q;;;;;;;+1;;;;;-1
InChIKeyKEVHXOANOKCJSR-UHFFFAOYSA-N
MW1492.90 g/mol
LogP7.09
Rot. Bonds60

About CID 159236189

CID 159236189 (PubChem CID 159236189) has the molecular formula C63H121Al2BLiNO17S8 and a molecular weight of 1492.90 g/mol.

Molecular Properties

Compound NameCID 159236189
PubChem CID159236189
Molecular FormulaC63H121Al2BLiNO17S8
Molecular Weight1492.90 g/mol
Exact Mass1491.63
IUPAC Name—
SMILESC1CCOC1.C=CCOCC(COCC=C)(COCC=C)COCC=C.CC(=O)SCCCOCC(COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O.N=[Al].SCCCOCC(COCCCS)(COCCCS)COCCCS.[AlH3].[B].[H-].[Li+]
InChIInChI=1S/C25H44O8S4.C17H36O4S4.C17H28O4.C4H8O.2Al.B.Li.HN.4H/c1-21(26)34-13-5-9-30-17-25(18-31-10-6-14-35-22(2)27,19-32-11-7-15-36-23(3)28)20-33-12-8-16-37-24(4)29;22-9-1-5-18-13-17(14-19-6-2-10-23,15-20-7-3-11-24)16-21-8-4-12-25;1-5-9-18-13-17(14-19-10-6-2,15-20-11-7-3)16-21-12-8-4;1-2-4-5-3-1;;;;;;;;;/h5-20H2,1-4H3;22-25H,1-16H2;5-8H,1-4,9-16H2;1-4H2;;;;;1H;;;;/q;;;;;;;+1;;;;;-1
InChIKeyKEVHXOANOKCJSR-UHFFFAOYSA-N
XLogP7.09
TPSA212.12 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds60
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.90
LogP ≤ 57.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159236189?
The IUPAC name of CID 159236189 (CID 159236189) is not available.
What is the SMILES notation for CID 159236189?
The canonical SMILES for CID 159236189 is C1CCOC1.C=CCOCC(COCC=C)(COCC=C)COCC=C.CC(=O)SCCCOCC(COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O.N=[Al].SCCCOCC(COCCCS)(COCCCS)COCCCS.[AlH3].[B].[H-].[Li+].
What is the InChIKey of CID 159236189?
The InChIKey is KEVHXOANOKCJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O8S4.C17H36O4S4.C17H28O4.C4H8O.2Al.B.Li.HN.4H/c1-21(26)34-13-5-9-30-17-25(18-31-10-6-14-35-22(2)27,19-32-11-7-15-36-23(3)28)20-33-12-8-16-37-24(4)29;22-9-1-5-18-13-17(14-19-6-2-10-23,15-20-7-3-11-24)16-21-8-4-12-25;1-5-9-18-13-17(14-19-10-6-2,15-20-11-7-3)16-21-12-8-4;1-2-4-5-3-1;;;;;;;;;/h5-20H2,1-4H3;22-25H,1-16H2;5-8H,1-4,9-16H2;1-4H2;;;;;1H;;;;/q;;;;;;;+1;;;;;-1.
What are the key properties of CID 159236189?
CID 159236189 has a molecular weight of 1492.90 g/mol, XLogP of 7.09, 60 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159236189 is sourced from PubChem (CID 159236189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).