CID 159475379

C84H99BCl6KN15Na2O27PS — CID 159475379

IUPAC—
SMILESCCOC(=O)c1cccc(C(=O)OCC)n1.CCOC(=O)c1cccc(CCl)n1.CCOC(=O)c1cccc(CN)n1.CCOC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)n1.CCOC(=O)c1cccc(CNC=O)n1.CCOC(=O)c1cccc(CO)n1.CCOC(=O)c1cccc2cncn12.N.NN.O.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[B].[H-].[H-].[K+].[Na+].[Na+]
InChIInChI=1S/C17H14N2O4.C11H13NO4.C10H12N2O3.C10H10N2O2.C9H10ClNO2.C9H12N2O2.C9H11NO3.C8H5NO2.CH2O2.B.Cl3OP.Cl2OS.K.H4N2.H3N.2Na.H2O.2H/c1-2-23-17(22)14-9-5-6-11(18-14)10-19-15(20)12-7-3-4-8-13(12)16(19)21;1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2;1-2-15-10(14)9-5-3-4-8(12-9)6-11-7-13;1-2-14-10(13)9-5-3-4-8-6-11-7-12(8)9;2*1-2-13-9(12)8-5-3-4-7(6-10)11-8;1-2-13-9(12)8-5-3-4-7(6-11)10-8;10-7-5-3-1-2-4-6(5)8(11)9-7;2-1-3;;1-5(2,3)4;1-4(2)3;;1-2;;;;;;/h3-9H,2,10H2,1H3;5-7H,3-4H2,1-2H3;3-5,7H,2,6H2,1H3,(H,11,13);3-7H,2H2,1H3;3-5H,2,6H2,1H3;3-5H,2,6,10H2,1H3;3-5,11H,2,6H2,1H3;1-4H,(H,9,10,11);1H,(H,2,3);;;;;1-2H2;1H3;;;1H2;;/q;;;;;;;;;;;;+1;;;2*+1;;2*-1/p-1
InChIKeyKMLVLWYLSBYEAW-UHFFFAOYSA-M
MW2122.44 g/mol
LogP2.89
Rot. Bonds24

About CID 159475379

CID 159475379 (PubChem CID 159475379) has the molecular formula C84H99BCl6KN15Na2O27PS and a molecular weight of 2122.44 g/mol.

Molecular Properties

Compound NameCID 159475379
PubChem CID159475379
Molecular FormulaC84H99BCl6KN15Na2O27PS
Molecular Weight2122.44 g/mol
Exact Mass2118.39
IUPAC Name—
SMILESCCOC(=O)c1cccc(C(=O)OCC)n1.CCOC(=O)c1cccc(CCl)n1.CCOC(=O)c1cccc(CN)n1.CCOC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)n1.CCOC(=O)c1cccc(CNC=O)n1.CCOC(=O)c1cccc(CO)n1.CCOC(=O)c1cccc2cncn12.N.NN.O.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[B].[H-].[H-].[K+].[Na+].[Na+]
InChIInChI=1S/C17H14N2O4.C11H13NO4.C10H12N2O3.C10H10N2O2.C9H10ClNO2.C9H12N2O2.C9H11NO3.C8H5NO2.CH2O2.B.Cl3OP.Cl2OS.K.H4N2.H3N.2Na.H2O.2H/c1-2-23-17(22)14-9-5-6-11(18-14)10-19-15(20)12-7-3-4-8-13(12)16(19)21;1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2;1-2-15-10(14)9-5-3-4-8(12-9)6-11-7-13;1-2-14-10(13)9-5-3-4-8-6-11-7-12(8)9;2*1-2-13-9(12)8-5-3-4-7(6-10)11-8;1-2-13-9(12)8-5-3-4-7(6-11)10-8;10-7-5-3-1-2-4-6(5)8(11)9-7;2-1-3;;1-5(2,3)4;1-4(2)3;;1-2;;;;;;/h3-9H,2,10H2,1H3;5-7H,3-4H2,1-2H3;3-5,7H,2,6H2,1H3,(H,11,13);3-7H,2H2,1H3;3-5H,2,6H2,1H3;3-5H,2,6,10H2,1H3;3-5,11H,2,6H2,1H3;1-4H,(H,9,10,11);1H,(H,2,3);;;;;1-2H2;1H3;;;1H2;;/q;;;;;;;;;;;;+1;;;2*+1;;2*-1/p-1
InChIKeyKMLVLWYLSBYEAW-UHFFFAOYSA-M
XLogP2.89
TPSA655.99 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002122.44
LogP ≤ 52.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159475379?
The IUPAC name of CID 159475379 (CID 159475379) is not available.
What is the SMILES notation for CID 159475379?
The canonical SMILES for CID 159475379 is CCOC(=O)c1cccc(C(=O)OCC)n1.CCOC(=O)c1cccc(CCl)n1.CCOC(=O)c1cccc(CN)n1.CCOC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)n1.CCOC(=O)c1cccc(CNC=O)n1.CCOC(=O)c1cccc(CO)n1.CCOC(=O)c1cccc2cncn12.N.NN.O.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[B].[H-].[H-].[K+].[Na+].[Na+].
What is the InChIKey of CID 159475379?
The InChIKey is KMLVLWYLSBYEAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O4.C11H13NO4.C10H12N2O3.C10H10N2O2.C9H10ClNO2.C9H12N2O2.C9H11NO3.C8H5NO2.CH2O2.B.Cl3OP.Cl2OS.K.H4N2.H3N.2Na.H2O.2H/c1-2-23-17(22)14-9-5-6-11(18-14)10-19-15(20)12-7-3-4-8-13(12)16(19)21;1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2;1-2-15-10(14)9-5-3-4-8(12-9)6-11-7-13;1-2-14-10(13)9-5-3-4-8-6-11-7-12(8)9;2*1-2-13-9(12)8-5-3-4-7(6-10)11-8;1-2-13-9(12)8-5-3-4-7(6-11)10-8;10-7-5-3-1-2-4-6(5)8(11)9-7;2-1-3;;1-5(2,3)4;1-4(2)3;;1-2;;;;;;/h3-9H,2,10H2,1H3;5-7H,3-4H2,1-2H3;3-5,7H,2,6H2,1H3,(H,11,13);3-7H,2H2,1H3;3-5H,2,6H2,1H3;3-5H,2,6,10H2,1H3;3-5,11H,2,6H2,1H3;1-4H,(H,9,10,11);1H,(H,2,3);;;;;1-2H2;1H3;;;1H2;;/q;;;;;;;;;;;;+1;;;2*+1;;2*-1/p-1.
What are the key properties of CID 159475379?
CID 159475379 has a molecular weight of 2122.44 g/mol, XLogP of 2.89, 24 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159475379 is sourced from PubChem (CID 159475379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).