CID 159063206

C66H77Li5N14O — CID 159063206

IUPAC—
SMILESCC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)C(C)c1ccnc(-n2[c-]c3ccccc3n2)c1.CCC(C)c1ccnc(C2=[C-]C(C)(C)C(C)(C)O2)c1.CCC(C)c1n[c-]n(-c2ccccn2)n1.Cc1c[c-]n(-c2ccccn2)n1.[Li+].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C17H18N3.C17H24NO.C12H14N3.C11H13N4.C9H8N3.5Li/c1-12(2)13(3)14-8-9-18-17(10-14)20-11-15-6-4-5-7-16(15)19-20;1-7-12(2)13-8-9-18-14(10-13)15-11-16(3,4)17(5,6)19-15;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-3-9(2)11-13-8-15(14-11)10-6-4-5-7-12-10;1-8-5-7-12(11-8)9-4-2-3-6-10-9;;;;;/h4-10,12-13H,1-3H3;8-10,12H,7H2,1-6H3;4-8H,1-3H3;4-7,9H,3H2,1-2H3;2-6H,1H3;;;;;/q5*-1;5*+1
InChIKeyUBXVAYCCLXEDEW-UHFFFAOYSA-N
MW1117.14 g/mol
LogP-0.71
Rot. Bonds11

About CID 159063206

CID 159063206 (PubChem CID 159063206) has the molecular formula C66H77Li5N14O and a molecular weight of 1117.14 g/mol.

Molecular Properties

Compound NameCID 159063206
PubChem CID159063206
Molecular FormulaC66H77Li5N14O
Molecular Weight1117.14 g/mol
Exact Mass1116.72
IUPAC Name—
SMILESCC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)C(C)c1ccnc(-n2[c-]c3ccccc3n2)c1.CCC(C)c1ccnc(C2=[C-]C(C)(C)C(C)(C)O2)c1.CCC(C)c1n[c-]n(-c2ccccn2)n1.Cc1c[c-]n(-c2ccccn2)n1.[Li+].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C17H18N3.C17H24NO.C12H14N3.C11H13N4.C9H8N3.5Li/c1-12(2)13(3)14-8-9-18-17(10-14)20-11-15-6-4-5-7-16(15)19-20;1-7-12(2)13-8-9-18-14(10-13)15-11-16(3,4)17(5,6)19-15;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-3-9(2)11-13-8-15(14-11)10-6-4-5-7-12-10;1-8-5-7-12(11-8)9-4-2-3-6-10-9;;;;;/h4-10,12-13H,1-3H3;8-10,12H,7H2,1-6H3;4-8H,1-3H3;4-7,9H,3H2,1-2H3;2-6H,1H3;;;;;/q5*-1;5*+1
InChIKeyUBXVAYCCLXEDEW-UHFFFAOYSA-N
XLogP-0.71
TPSA157.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159063206?
The IUPAC name of CID 159063206 (CID 159063206) is not available.
What is the SMILES notation for CID 159063206?
The canonical SMILES for CID 159063206 is CC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)C(C)c1ccnc(-n2[c-]c3ccccc3n2)c1.CCC(C)c1ccnc(C2=[C-]C(C)(C)C(C)(C)O2)c1.CCC(C)c1n[c-]n(-c2ccccn2)n1.Cc1c[c-]n(-c2ccccn2)n1.[Li+].[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of CID 159063206?
The InChIKey is UBXVAYCCLXEDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3.C17H24NO.C12H14N3.C11H13N4.C9H8N3.5Li/c1-12(2)13(3)14-8-9-18-17(10-14)20-11-15-6-4-5-7-16(15)19-20;1-7-12(2)13-8-9-18-14(10-13)15-11-16(3,4)17(5,6)19-15;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-3-9(2)11-13-8-15(14-11)10-6-4-5-7-12-10;1-8-5-7-12(11-8)9-4-2-3-6-10-9;;;;;/h4-10,12-13H,1-3H3;8-10,12H,7H2,1-6H3;4-8H,1-3H3;4-7,9H,3H2,1-2H3;2-6H,1H3;;;;;/q5*-1;5*+1.
What are the key properties of CID 159063206?
CID 159063206 has a molecular weight of 1117.14 g/mol, XLogP of -0.71, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159063206 is sourced from PubChem (CID 159063206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).