CID 159674051

C156H251BCl3F3Li2N28O19P — CID 159674051

IUPAC—
SMILESC.C.CCCCC(C)(C)C(=O)OC.CCCCC(C)(C)C(C)O.CCCCC(C)(C)C=O.CCCCC(C)(C)CO.CCCC[C@](C)(N)C(=O)O.CCCC[C@](C)(Nc1nc(Cl)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(N)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@@H](C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@H](C)O.Clc1nc(Cl)c2ncccc2n1.O=CC(F)(F)F.[2H]CP.[B].[CH3-].[H-].[Li+].[Li+]
InChIInChI=1S/3C24H33N5O3.C15H21ClN4O.C15H23N5O.C9H18O2.C9H20O.C8H18O.C8H16O.C7H3Cl2N3.C7H15NO2.C2HF3O.CH5P.2CH4.CH3.B.2Li.H/c3*1-6-7-12-24(3,16(2)30)29-22-21-19(9-8-13-25-21)27-23(28-22)26-15-17-10-11-18(31-4)14-20(17)32-5;2*1-4-5-8-15(3,10(2)21)20-13-12-11(7-6-9-17-12)18-14(16)19-13;1-5-6-7-9(2,3)8(10)11-4;1-5-6-7-9(3,4)8(2)10;2*1-4-5-6-8(2,3)7-9;8-6-5-4(2-1-3-10-5)11-7(9)12-6;1-3-4-5-7(2,8)6(9)10;3-2(4,5)1-6;1-2;;;;;;;/h3*8-11,13-14,16,30H,6-7,12,15H2,1-5H3,(H2,26,27,28,29);6-7,9-10,21H,4-5,8H2,1-3H3,(H,18,19,20);6-7,9-10,21H,4-5,8H2,1-3H3,(H3,16,18,19,20);5-7H2,1-4H3;8,10H,5-7H2,1-4H3;9H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1-3H;3-5,8H2,1-2H3,(H,9,10);1H;2H2,1H3;2*1H4;1H3;;;;/q;;;;;;;;;;;;;;;-1;;2*+1;-1/t16?,24-;16-,24+;16-,24-;2*10?,15-;;;;;;7-;;;;;;;;;/m01000.....0........./s1/i;;;;;;;;;;;;1D;;;;;;;
InChIKeyVKKIQHZAFWQESR-WATBATFKSA-N
MW3042.93 g/mol
LogP28.52
Rot. Bonds65

About CID 159674051

CID 159674051 (PubChem CID 159674051) has the molecular formula C156H251BCl3F3Li2N28O19P and a molecular weight of 3042.93 g/mol.

Molecular Properties

Compound NameCID 159674051
PubChem CID159674051
Molecular FormulaC156H251BCl3F3Li2N28O19P
Molecular Weight3042.93 g/mol
Exact Mass3039.88
IUPAC Name—
SMILESC.C.CCCCC(C)(C)C(=O)OC.CCCCC(C)(C)C(C)O.CCCCC(C)(C)C=O.CCCCC(C)(C)CO.CCCC[C@](C)(N)C(=O)O.CCCC[C@](C)(Nc1nc(Cl)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(N)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@@H](C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@H](C)O.Clc1nc(Cl)c2ncccc2n1.O=CC(F)(F)F.[2H]CP.[B].[CH3-].[H-].[Li+].[Li+]
InChIInChI=1S/3C24H33N5O3.C15H21ClN4O.C15H23N5O.C9H18O2.C9H20O.C8H18O.C8H16O.C7H3Cl2N3.C7H15NO2.C2HF3O.CH5P.2CH4.CH3.B.2Li.H/c3*1-6-7-12-24(3,16(2)30)29-22-21-19(9-8-13-25-21)27-23(28-22)26-15-17-10-11-18(31-4)14-20(17)32-5;2*1-4-5-8-15(3,10(2)21)20-13-12-11(7-6-9-17-12)18-14(16)19-13;1-5-6-7-9(2,3)8(10)11-4;1-5-6-7-9(3,4)8(2)10;2*1-4-5-6-8(2,3)7-9;8-6-5-4(2-1-3-10-5)11-7(9)12-6;1-3-4-5-7(2,8)6(9)10;3-2(4,5)1-6;1-2;;;;;;;/h3*8-11,13-14,16,30H,6-7,12,15H2,1-5H3,(H2,26,27,28,29);6-7,9-10,21H,4-5,8H2,1-3H3,(H,18,19,20);6-7,9-10,21H,4-5,8H2,1-3H3,(H3,16,18,19,20);5-7H2,1-4H3;8,10H,5-7H2,1-4H3;9H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1-3H;3-5,8H2,1-2H3,(H,9,10);1H;2H2,1H3;2*1H4;1H3;;;;/q;;;;;;;;;;;;;;;-1;;2*+1;-1/t16?,24-;16-,24+;16-,24-;2*10?,15-;;;;;;7-;;;;;;;;;/m01000.....0........./s1/i;;;;;;;;;;;;1D;;;;;;;
InChIKeyVKKIQHZAFWQESR-WATBATFKSA-N
XLogP28.52
TPSA675.03 Ų
H-Bond Donors18
H-Bond Acceptors46
Rotatable Bonds65
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003042.93
LogP ≤ 528.52
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze CID 159674051 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159674051?
The IUPAC name of CID 159674051 (CID 159674051) is not available.
What is the SMILES notation for CID 159674051?
The canonical SMILES for CID 159674051 is C.C.CCCCC(C)(C)C(=O)OC.CCCCC(C)(C)C(C)O.CCCCC(C)(C)C=O.CCCCC(C)(C)CO.CCCC[C@](C)(N)C(=O)O.CCCC[C@](C)(Nc1nc(Cl)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(N)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@@H](C)O.CCCC[C@](C)(Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@H](C)O.Clc1nc(Cl)c2ncccc2n1.O=CC(F)(F)F.[2H]CP.[B].[CH3-].[H-].[Li+].[Li+].
What is the InChIKey of CID 159674051?
The InChIKey is VKKIQHZAFWQESR-WATBATFKSA-N. The full InChI is InChI=1S/3C24H33N5O3.C15H21ClN4O.C15H23N5O.C9H18O2.C9H20O.C8H18O.C8H16O.C7H3Cl2N3.C7H15NO2.C2HF3O.CH5P.2CH4.CH3.B.2Li.H/c3*1-6-7-12-24(3,16(2)30)29-22-21-19(9-8-13-25-21)27-23(28-22)26-15-17-10-11-18(31-4)14-20(17)32-5;2*1-4-5-8-15(3,10(2)21)20-13-12-11(7-6-9-17-12)18-14(16)19-13;1-5-6-7-9(2,3)8(10)11-4;1-5-6-7-9(3,4)8(2)10;2*1-4-5-6-8(2,3)7-9;8-6-5-4(2-1-3-10-5)11-7(9)12-6;1-3-4-5-7(2,8)6(9)10;3-2(4,5)1-6;1-2;;;;;;;/h3*8-11,13-14,16,30H,6-7,12,15H2,1-5H3,(H2,26,27,28,29);6-7,9-10,21H,4-5,8H2,1-3H3,(H,18,19,20);6-7,9-10,21H,4-5,8H2,1-3H3,(H3,16,18,19,20);5-7H2,1-4H3;8,10H,5-7H2,1-4H3;9H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1-3H;3-5,8H2,1-2H3,(H,9,10);1H;2H2,1H3;2*1H4;1H3;;;;/q;;;;;;;;;;;;;;;-1;;2*+1;-1/t16?,24-;16-,24+;16-,24-;2*10?,15-;;;;;;7-;;;;;;;;;/m01000.....0........./s1/i;;;;;;;;;;;;1D;;;;;;;.
What are the key properties of CID 159674051?
CID 159674051 has a molecular weight of 3042.93 g/mol, XLogP of 28.52, 65 rotatable bonds, 18 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159674051 is sourced from PubChem (CID 159674051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).