CID 158840751

C60H99BCl5K2LiN5O9Si3 — CID 158840751

IUPAC—
SMILESC.C.C.CC(C)(C)[Si](C)(C)Cl.CC(C)(C)[Si](C)(C)OCCc1ccc(Cl)nc1.CCOC(=O)Cc1ccc(Cl)nc1.COC(=O)c1ccc(CCO[Si](C)(C)C(C)(C)C)cn1.O=C(O)Cc1ccc(Cl)nc1.OCCc1ccc(Cl)nc1.[B].[H-].[K][K].[Li+]
InChIInChI=1S/C15H25NO3Si.C13H22ClNOSi.C9H10ClNO2.C7H6ClNO2.C7H8ClNO.C6H15ClSi.3CH4.B.2K.Li.H/c1-15(2,3)20(5,6)19-10-9-12-7-8-13(16-11-12)14(17)18-4;1-13(2,3)17(4,5)16-9-8-11-6-7-12(14)15-10-11;1-2-13-9(12)5-7-3-4-8(10)11-6-7;8-6-2-1-5(4-9-6)3-7(10)11;8-7-2-1-6(3-4-10)5-9-7;1-6(2,3)8(4,5)7;;;;;;;;/h7-8,11H,9-10H2,1-6H3;6-7,10H,8-9H2,1-5H3;3-4,6H,2,5H2,1H3;1-2,4H,3H2,(H,10,11);1-2,5,10H,3-4H2;1-5H3;3*1H4;;;;;/q;;;;;;;;;;;;+1;-1
InChIKeyHCEQHJTYNGGNEM-UHFFFAOYSA-N
MW1391.95 g/mol
LogP13.32
Rot. Bonds16

About CID 158840751

CID 158840751 (PubChem CID 158840751) has the molecular formula C60H99BCl5K2LiN5O9Si3 and a molecular weight of 1391.95 g/mol.

Molecular Properties

Compound NameCID 158840751
PubChem CID158840751
Molecular FormulaC60H99BCl5K2LiN5O9Si3
Molecular Weight1391.95 g/mol
Exact Mass1388.47
IUPAC Name—
SMILESC.C.C.CC(C)(C)[Si](C)(C)Cl.CC(C)(C)[Si](C)(C)OCCc1ccc(Cl)nc1.CCOC(=O)Cc1ccc(Cl)nc1.COC(=O)c1ccc(CCO[Si](C)(C)C(C)(C)C)cn1.O=C(O)Cc1ccc(Cl)nc1.OCCc1ccc(Cl)nc1.[B].[H-].[K][K].[Li+]
InChIInChI=1S/C15H25NO3Si.C13H22ClNOSi.C9H10ClNO2.C7H6ClNO2.C7H8ClNO.C6H15ClSi.3CH4.B.2K.Li.H/c1-15(2,3)20(5,6)19-10-9-12-7-8-13(16-11-12)14(17)18-4;1-13(2,3)17(4,5)16-9-8-11-6-7-12(14)15-10-11;1-2-13-9(12)5-7-3-4-8(10)11-6-7;8-6-2-1-5(4-9-6)3-7(10)11;8-7-2-1-6(3-4-10)5-9-7;1-6(2,3)8(4,5)7;;;;;;;;/h7-8,11H,9-10H2,1-6H3;6-7,10H,8-9H2,1-5H3;3-4,6H,2,5H2,1H3;1-2,4H,3H2,(H,10,11);1-2,5,10H,3-4H2;1-5H3;3*1H4;;;;;/q;;;;;;;;;;;;+1;-1
InChIKeyHCEQHJTYNGGNEM-UHFFFAOYSA-N
XLogP13.32
TPSA193.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.95
LogP ≤ 513.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158840751?
The IUPAC name of CID 158840751 (CID 158840751) is not available.
What is the SMILES notation for CID 158840751?
The canonical SMILES for CID 158840751 is C.C.C.CC(C)(C)[Si](C)(C)Cl.CC(C)(C)[Si](C)(C)OCCc1ccc(Cl)nc1.CCOC(=O)Cc1ccc(Cl)nc1.COC(=O)c1ccc(CCO[Si](C)(C)C(C)(C)C)cn1.O=C(O)Cc1ccc(Cl)nc1.OCCc1ccc(Cl)nc1.[B].[H-].[K][K].[Li+].
What is the InChIKey of CID 158840751?
The InChIKey is HCEQHJTYNGGNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3Si.C13H22ClNOSi.C9H10ClNO2.C7H6ClNO2.C7H8ClNO.C6H15ClSi.3CH4.B.2K.Li.H/c1-15(2,3)20(5,6)19-10-9-12-7-8-13(16-11-12)14(17)18-4;1-13(2,3)17(4,5)16-9-8-11-6-7-12(14)15-10-11;1-2-13-9(12)5-7-3-4-8(10)11-6-7;8-6-2-1-5(4-9-6)3-7(10)11;8-7-2-1-6(3-4-10)5-9-7;1-6(2,3)8(4,5)7;;;;;;;;/h7-8,11H,9-10H2,1-6H3;6-7,10H,8-9H2,1-5H3;3-4,6H,2,5H2,1H3;1-2,4H,3H2,(H,10,11);1-2,5,10H,3-4H2;1-5H3;3*1H4;;;;;/q;;;;;;;;;;;;+1;-1.
What are the key properties of CID 158840751?
CID 158840751 has a molecular weight of 1391.95 g/mol, XLogP of 13.32, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158840751 is sourced from PubChem (CID 158840751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).