CID 162248729

C66H96BFN10O14Pd- — CID 162248729

IUPAC—
SMILESC1CCOC1.CC(C)(C#N)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)NCC(C)(C)c1ccc(N)cc1.CC(C)(C)OC(=O)NCC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(CN)c1ccc([N+](=O)[O-])cc1.CCO.N#CCc1ccc([N+](=O)[O-])cc1.[2H]CF.[B].[CH3-].[Pd]
InChIInChI=1S/C15H22N2O4.C15H24N2O2.C10H14N2O2.C10H10N2O2.C8H6N2O2.C4H8O.C2H6O.CH3F.CH3.B.Pd/c1-14(2,3)21-13(18)16-10-15(4,5)11-6-8-12(9-7-11)17(19)20;1-14(2,3)19-13(18)17-10-15(4,5)11-6-8-12(16)9-7-11;2*1-10(2,7-11)8-3-5-9(6-4-8)12(13)14;9-6-5-7-1-3-8(4-2-7)10(11)12;1-2-4-5-3-1;1-2-3;1-2;;;/h6-9H,10H2,1-5H3,(H,16,18);6-9H,10,16H2,1-5H3,(H,17,18);3-6H,7,11H2,1-2H3;3-6H,1-2H3;1-4H,5H2;1-4H2;3H,2H2,1H3;1H3;1H3;;/q;;;;;;;;-1;;/i;;;;;;;1D;;;
InChIKeyDPJCREIAODKQGJ-MXDNDXKOSA-N
MW1390.79 g/mol
LogP13.80
Rot. Bonds14

About CID 162248729

CID 162248729 (PubChem CID 162248729) has the molecular formula C66H96BFN10O14Pd- and a molecular weight of 1390.79 g/mol.

Molecular Properties

Compound NameCID 162248729
PubChem CID162248729
Molecular FormulaC66H96BFN10O14Pd-
Molecular Weight1390.79 g/mol
Exact Mass1389.63
IUPAC Name—
SMILESC1CCOC1.CC(C)(C#N)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)NCC(C)(C)c1ccc(N)cc1.CC(C)(C)OC(=O)NCC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(CN)c1ccc([N+](=O)[O-])cc1.CCO.N#CCc1ccc([N+](=O)[O-])cc1.[2H]CF.[B].[CH3-].[Pd]
InChIInChI=1S/C15H22N2O4.C15H24N2O2.C10H14N2O2.C10H10N2O2.C8H6N2O2.C4H8O.C2H6O.CH3F.CH3.B.Pd/c1-14(2,3)21-13(18)16-10-15(4,5)11-6-8-12(9-7-11)17(19)20;1-14(2,3)19-13(18)17-10-15(4,5)11-6-8-12(16)9-7-11;2*1-10(2,7-11)8-3-5-9(6-4-8)12(13)14;9-6-5-7-1-3-8(4-2-7)10(11)12;1-2-4-5-3-1;1-2-3;1-2;;;/h6-9H,10H2,1-5H3,(H,16,18);6-9H,10,16H2,1-5H3,(H,17,18);3-6H,7,11H2,1-2H3;3-6H,1-2H3;1-4H,5H2;1-4H2;3H,2H2,1H3;1H3;1H3;;/q;;;;;;;;-1;;/i;;;;;;;1D;;;
InChIKeyDPJCREIAODKQGJ-MXDNDXKOSA-N
XLogP13.80
TPSA378.30 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.79
LogP ≤ 513.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162248729?
The IUPAC name of CID 162248729 (CID 162248729) is not available.
What is the SMILES notation for CID 162248729?
The canonical SMILES for CID 162248729 is C1CCOC1.CC(C)(C#N)c1ccc([N+](=O)[O-])cc1.CC(C)(C)OC(=O)NCC(C)(C)c1ccc(N)cc1.CC(C)(C)OC(=O)NCC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(CN)c1ccc([N+](=O)[O-])cc1.CCO.N#CCc1ccc([N+](=O)[O-])cc1.[2H]CF.[B].[CH3-].[Pd].
What is the InChIKey of CID 162248729?
The InChIKey is DPJCREIAODKQGJ-MXDNDXKOSA-N. The full InChI is InChI=1S/C15H22N2O4.C15H24N2O2.C10H14N2O2.C10H10N2O2.C8H6N2O2.C4H8O.C2H6O.CH3F.CH3.B.Pd/c1-14(2,3)21-13(18)16-10-15(4,5)11-6-8-12(9-7-11)17(19)20;1-14(2,3)19-13(18)17-10-15(4,5)11-6-8-12(16)9-7-11;2*1-10(2,7-11)8-3-5-9(6-4-8)12(13)14;9-6-5-7-1-3-8(4-2-7)10(11)12;1-2-4-5-3-1;1-2-3;1-2;;;/h6-9H,10H2,1-5H3,(H,16,18);6-9H,10,16H2,1-5H3,(H,17,18);3-6H,7,11H2,1-2H3;3-6H,1-2H3;1-4H,5H2;1-4H2;3H,2H2,1H3;1H3;1H3;;/q;;;;;;;;-1;;/i;;;;;;;1D;;;.
What are the key properties of CID 162248729?
CID 162248729 has a molecular weight of 1390.79 g/mol, XLogP of 13.80, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162248729 is sourced from PubChem (CID 162248729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).