CID 161381844

C78H69BCl11KN11NaO20P — CID 161381844

IUPAC—
SMILESCC(=O)c1cc(Cl)cc(CCC=O)n1.CC(=O)c1cc(Cl)cc(CN)n1.CC(=O)c1cc(Cl)cc(CN2C(=O)c3ccccc3C2=O)n1.CC(=O)c1cc(Cl)cc(CO)n1.CC(=O)c1cc(Cl)cc2cncn12.CCOC(=O)c1cc(Cl)cc(C(=O)OCC)n1.O=C(O)c1cc(Cl)cc(CCl)n1.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.[B].[H-].[K+].[Na+]
InChIInChI=1S/C16H11ClN2O3.C11H12ClNO4.C10H10ClNO2.C9H7ClN2O.C8H9ClN2O.C8H8ClNO2.C8H5NO2.C7H5Cl2NO2.CH2O2.B.Cl3OP.K.Na.H/c1-9(20)14-7-10(17)6-11(18-14)8-19-15(21)12-4-2-3-5-13(12)16(19)22;1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2;1-7(14)10-6-8(11)5-9(12-10)3-2-4-13;1-6(13)9-3-7(10)2-8-4-11-5-12(8)9;1-5(12)8-3-6(9)2-7(4-10)11-8;1-5(12)8-3-6(9)2-7(4-11)10-8;10-7-5-3-1-2-4-6(5)8(11)9-7;8-3-5-1-4(9)2-6(10-5)7(11)12;2-1-3;;1-5(2,3)4;;;/h2-7H,8H2,1H3;5-6H,3-4H2,1-2H3;4-6H,2-3H2,1H3;2-5H,1H3;2-3H,4,10H2,1H3;2-3,11H,4H2,1H3;1-4H,(H,9,10,11);1-2H,3H2,(H,11,12);1H,(H,2,3);;;;;/q;;;;;;;;;;;2*+1;-1/p-1
InChIKeyFDWXPJFARBSQMR-UHFFFAOYSA-M
MW1974.32 g/mol
LogP11.69
Rot. Bonds18

About CID 161381844

CID 161381844 (PubChem CID 161381844) has the molecular formula C78H69BCl11KN11NaO20P and a molecular weight of 1974.32 g/mol.

Molecular Properties

Compound NameCID 161381844
PubChem CID161381844
Molecular FormulaC78H69BCl11KN11NaO20P
Molecular Weight1974.32 g/mol
Exact Mass1968.07
IUPAC Name—
SMILESCC(=O)c1cc(Cl)cc(CCC=O)n1.CC(=O)c1cc(Cl)cc(CN)n1.CC(=O)c1cc(Cl)cc(CN2C(=O)c3ccccc3C2=O)n1.CC(=O)c1cc(Cl)cc(CO)n1.CC(=O)c1cc(Cl)cc2cncn12.CCOC(=O)c1cc(Cl)cc(C(=O)OCC)n1.O=C(O)c1cc(Cl)cc(CCl)n1.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.[B].[H-].[K+].[Na+]
InChIInChI=1S/C16H11ClN2O3.C11H12ClNO4.C10H10ClNO2.C9H7ClN2O.C8H9ClN2O.C8H8ClNO2.C8H5NO2.C7H5Cl2NO2.CH2O2.B.Cl3OP.K.Na.H/c1-9(20)14-7-10(17)6-11(18-14)8-19-15(21)12-4-2-3-5-13(12)16(19)22;1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2;1-7(14)10-6-8(11)5-9(12-10)3-2-4-13;1-6(13)9-3-7(10)2-8-4-11-5-12(8)9;1-5(12)8-3-6(9)2-7(4-10)11-8;1-5(12)8-3-6(9)2-7(4-11)10-8;10-7-5-3-1-2-4-6(5)8(11)9-7;8-3-5-1-4(9)2-6(10-5)7(11)12;2-1-3;;1-5(2,3)4;;;/h2-7H,8H2,1H3;5-6H,3-4H2,1-2H3;4-6H,2-3H2,1H3;2-5H,1H3;2-3H,4,10H2,1H3;2-3,11H,4H2,1H3;1-4H,(H,9,10,11);1-2H,3H2,(H,11,12);1H,(H,2,3);;;;;/q;;;;;;;;;;;2*+1;-1/p-1
InChIKeyFDWXPJFARBSQMR-UHFFFAOYSA-M
XLogP11.69
TPSA473.20 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001974.32
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161381844?
The IUPAC name of CID 161381844 (CID 161381844) is not available.
What is the SMILES notation for CID 161381844?
The canonical SMILES for CID 161381844 is CC(=O)c1cc(Cl)cc(CCC=O)n1.CC(=O)c1cc(Cl)cc(CN)n1.CC(=O)c1cc(Cl)cc(CN2C(=O)c3ccccc3C2=O)n1.CC(=O)c1cc(Cl)cc(CO)n1.CC(=O)c1cc(Cl)cc2cncn12.CCOC(=O)c1cc(Cl)cc(C(=O)OCC)n1.O=C(O)c1cc(Cl)cc(CCl)n1.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.[B].[H-].[K+].[Na+].
What is the InChIKey of CID 161381844?
The InChIKey is FDWXPJFARBSQMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11ClN2O3.C11H12ClNO4.C10H10ClNO2.C9H7ClN2O.C8H9ClN2O.C8H8ClNO2.C8H5NO2.C7H5Cl2NO2.CH2O2.B.Cl3OP.K.Na.H/c1-9(20)14-7-10(17)6-11(18-14)8-19-15(21)12-4-2-3-5-13(12)16(19)22;1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2;1-7(14)10-6-8(11)5-9(12-10)3-2-4-13;1-6(13)9-3-7(10)2-8-4-11-5-12(8)9;1-5(12)8-3-6(9)2-7(4-10)11-8;1-5(12)8-3-6(9)2-7(4-11)10-8;10-7-5-3-1-2-4-6(5)8(11)9-7;8-3-5-1-4(9)2-6(10-5)7(11)12;2-1-3;;1-5(2,3)4;;;/h2-7H,8H2,1H3;5-6H,3-4H2,1-2H3;4-6H,2-3H2,1H3;2-5H,1H3;2-3H,4,10H2,1H3;2-3,11H,4H2,1H3;1-4H,(H,9,10,11);1-2H,3H2,(H,11,12);1H,(H,2,3);;;;;/q;;;;;;;;;;;2*+1;-1/p-1.
What are the key properties of CID 161381844?
CID 161381844 has a molecular weight of 1974.32 g/mol, XLogP of 11.69, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161381844 is sourced from PubChem (CID 161381844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).