CID 157309453

C51H83B2LiN8O4 — CID 157309453

IUPAC—
SMILESC.C.CC.CC.CC.CC.CC.CC(=O)/C=C(\[O-])c1ccccn1.CC(=O)c1ccccn1.CC(C)=O.CCn1nc(-c2ccccn2)cc1C.Cc1cc(-c2ccccn2)n[nH]1.[B].[B].[H][2H].[Li+]
InChIInChI=1S/C11H13N3.C9H9N3.C9H9NO2.C7H7NO.C3H6O.5C2H6.2CH4.2B.Li.H2/c1-3-14-9(2)8-11(13-14)10-6-4-5-7-12-10;1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-7(11)6-9(12)8-4-2-3-5-10-8;1-6(9)7-4-2-3-5-8-7;1-3(2)4;5*1-2;;;;;;/h4-8H,3H2,1-2H3;2-6H,1H3,(H,11,12);2-6,12H,1H3;2-5H,1H3;1-2H3;5*1-2H3;2*1H4;;;;1H/q;;;;;;;;;;;;;;+1;/p-1/b;;9-6-;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1+1
InChIKeyBDJZZILLLNEVOM-JGJNEIMDSA-M
MW901.85 g/mol
LogP9.20
Rot. Bonds6

About CID 157309453

CID 157309453 (PubChem CID 157309453) has the molecular formula C51H83B2LiN8O4 and a molecular weight of 901.85 g/mol.

Molecular Properties

Compound NameCID 157309453
PubChem CID157309453
Molecular FormulaC51H83B2LiN8O4
Molecular Weight901.85 g/mol
Exact Mass901.69
IUPAC Name—
SMILESC.C.CC.CC.CC.CC.CC.CC(=O)/C=C(\[O-])c1ccccn1.CC(=O)c1ccccn1.CC(C)=O.CCn1nc(-c2ccccn2)cc1C.Cc1cc(-c2ccccn2)n[nH]1.[B].[B].[H][2H].[Li+]
InChIInChI=1S/C11H13N3.C9H9N3.C9H9NO2.C7H7NO.C3H6O.5C2H6.2CH4.2B.Li.H2/c1-3-14-9(2)8-11(13-14)10-6-4-5-7-12-10;1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-7(11)6-9(12)8-4-2-3-5-10-8;1-6(9)7-4-2-3-5-8-7;1-3(2)4;5*1-2;;;;;;/h4-8H,3H2,1-2H3;2-6H,1H3,(H,11,12);2-6,12H,1H3;2-5H,1H3;1-2H3;5*1-2H3;2*1H4;;;;1H/q;;;;;;;;;;;;;;+1;/p-1/b;;9-6-;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1+1
InChIKeyBDJZZILLLNEVOM-JGJNEIMDSA-M
XLogP9.20
TPSA172.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.85
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 157309453?
The IUPAC name of CID 157309453 (CID 157309453) is not available.
What is the SMILES notation for CID 157309453?
The canonical SMILES for CID 157309453 is C.C.CC.CC.CC.CC.CC.CC(=O)/C=C(\[O-])c1ccccn1.CC(=O)c1ccccn1.CC(C)=O.CCn1nc(-c2ccccn2)cc1C.Cc1cc(-c2ccccn2)n[nH]1.[B].[B].[H][2H].[Li+].
What is the InChIKey of CID 157309453?
The InChIKey is BDJZZILLLNEVOM-JGJNEIMDSA-M. The full InChI is InChI=1S/C11H13N3.C9H9N3.C9H9NO2.C7H7NO.C3H6O.5C2H6.2CH4.2B.Li.H2/c1-3-14-9(2)8-11(13-14)10-6-4-5-7-12-10;1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-7(11)6-9(12)8-4-2-3-5-10-8;1-6(9)7-4-2-3-5-8-7;1-3(2)4;5*1-2;;;;;;/h4-8H,3H2,1-2H3;2-6H,1H3,(H,11,12);2-6,12H,1H3;2-5H,1H3;1-2H3;5*1-2H3;2*1H4;;;;1H/q;;;;;;;;;;;;;;+1;/p-1/b;;9-6-;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;1+1.
What are the key properties of CID 157309453?
CID 157309453 has a molecular weight of 901.85 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157309453 is sourced from PubChem (CID 157309453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).