CID 159351116

C132H140BCl4F12N29NaO12 — CID 159351116

IUPAC—
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.Clc1ccnc(Cl)n1.Fc1cccc2[nH]ccc12.NC(=O)c1c[nH]c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Cl)n2)c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2cccc(F)c12.O=C(Cl)c1c[nH]c2cccc(F)c12.O=C(O)c1c[nH]c2cccc(F)c12.O=C(c1c[nH]c2cccc(F)c12)C(F)(F)F.[2H]CC.[2H]CC.[2H]CF.[3H][B]O.[Na+].[OH-]
InChIInChI=1S/2C23H22FN7O.C15H23N3O2.C13H8ClFN4O.C10H5F4NO.C9H5ClFNO.C9H7FN2O.C9H6FNO2.C8H6FN.C4H2Cl2N2.2C2H6.CH3F.4CH4.BH2O.Na.H2O/c2*24-18-2-1-3-19-21(18)17(22(25)32)14-31(19)20-8-9-27-23(29-20)28-15-4-6-16(7-5-15)30-12-10-26-11-13-30;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;14-13-17-5-4-10(18-13)19-6-7(12(16)20)11-8(15)2-1-3-9(11)19;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;10-9(13)5-4-12-7-3-1-2-6(11)8(5)7;10-6-2-1-3-7-8(6)5(4-12-7)9(11)13;10-6-2-1-3-7-8(6)5(4-11-7)9(12)13;9-7-2-1-3-8-6(7)4-5-10-8;5-3-1-2-7-4(6)8-3;3*1-2;;;;;1-2;;/h2*1-9,14,26H,10-13H2,(H2,25,32)(H,27,28,29);4-7H,8-11,16H2,1-3H3;1-6H,(H2,16,20);1-4,15H;1-4,12H;1-4,12H,(H2,11,13);1-4,11H,(H,12,13);1-5,10H;1-2H;2*1-2H3;1H3;4*1H4;1-2H;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;3*1D;;;;;1T;;
InChIKeySGWKDXUNRYVQQR-AQNQIXPXSA-M
MW2733.38 g/mol
LogP24.30
Rot. Bonds17

About CID 159351116

CID 159351116 (PubChem CID 159351116) has the molecular formula C132H140BCl4F12N29NaO12 and a molecular weight of 2733.38 g/mol.

Molecular Properties

Compound NameCID 159351116
PubChem CID159351116
Molecular FormulaC132H140BCl4F12N29NaO12
Molecular Weight2733.38 g/mol
Exact Mass2730.01
IUPAC Name—
SMILESC.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.Clc1ccnc(Cl)n1.Fc1cccc2[nH]ccc12.NC(=O)c1c[nH]c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Cl)n2)c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2cccc(F)c12.O=C(Cl)c1c[nH]c2cccc(F)c12.O=C(O)c1c[nH]c2cccc(F)c12.O=C(c1c[nH]c2cccc(F)c12)C(F)(F)F.[2H]CC.[2H]CC.[2H]CF.[3H][B]O.[Na+].[OH-]
InChIInChI=1S/2C23H22FN7O.C15H23N3O2.C13H8ClFN4O.C10H5F4NO.C9H5ClFNO.C9H7FN2O.C9H6FNO2.C8H6FN.C4H2Cl2N2.2C2H6.CH3F.4CH4.BH2O.Na.H2O/c2*24-18-2-1-3-19-21(18)17(22(25)32)14-31(19)20-8-9-27-23(29-20)28-15-4-6-16(7-5-15)30-12-10-26-11-13-30;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;14-13-17-5-4-10(18-13)19-6-7(12(16)20)11-8(15)2-1-3-9(11)19;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;10-9(13)5-4-12-7-3-1-2-6(11)8(5)7;10-6-2-1-3-7-8(6)5(4-12-7)9(11)13;10-6-2-1-3-7-8(6)5(4-11-7)9(12)13;9-7-2-1-3-8-6(7)4-5-10-8;5-3-1-2-7-4(6)8-3;3*1-2;;;;;1-2;;/h2*1-9,14,26H,10-13H2,(H2,25,32)(H,27,28,29);4-7H,8-11,16H2,1-3H3;1-6H,(H2,16,20);1-4,15H;1-4,12H;1-4,12H,(H2,11,13);1-4,11H,(H,12,13);1-5,10H;1-2H;2*1-2H3;1H3;4*1H4;1-2H;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;3*1D;;;;;1T;;
InChIKeySGWKDXUNRYVQQR-AQNQIXPXSA-M
XLogP24.30
TPSA604.29 Ų
H-Bond Donors16
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002733.38
LogP ≤ 524.30
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159351116?
The IUPAC name of CID 159351116 (CID 159351116) is not available.
What is the SMILES notation for CID 159351116?
The canonical SMILES for CID 159351116 is C.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.Clc1ccnc(Cl)n1.Fc1cccc2[nH]ccc12.NC(=O)c1c[nH]c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Cl)n2)c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2cccc(F)c12.NC(=O)c1cn(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)c2cccc(F)c12.O=C(Cl)c1c[nH]c2cccc(F)c12.O=C(O)c1c[nH]c2cccc(F)c12.O=C(c1c[nH]c2cccc(F)c12)C(F)(F)F.[2H]CC.[2H]CC.[2H]CF.[3H][B]O.[Na+].[OH-].
What is the InChIKey of CID 159351116?
The InChIKey is SGWKDXUNRYVQQR-AQNQIXPXSA-M. The full InChI is InChI=1S/2C23H22FN7O.C15H23N3O2.C13H8ClFN4O.C10H5F4NO.C9H5ClFNO.C9H7FN2O.C9H6FNO2.C8H6FN.C4H2Cl2N2.2C2H6.CH3F.4CH4.BH2O.Na.H2O/c2*24-18-2-1-3-19-21(18)17(22(25)32)14-31(19)20-8-9-27-23(29-20)28-15-4-6-16(7-5-15)30-12-10-26-11-13-30;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;14-13-17-5-4-10(18-13)19-6-7(12(16)20)11-8(15)2-1-3-9(11)19;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;10-9(13)5-4-12-7-3-1-2-6(11)8(5)7;10-6-2-1-3-7-8(6)5(4-12-7)9(11)13;10-6-2-1-3-7-8(6)5(4-11-7)9(12)13;9-7-2-1-3-8-6(7)4-5-10-8;5-3-1-2-7-4(6)8-3;3*1-2;;;;;1-2;;/h2*1-9,14,26H,10-13H2,(H2,25,32)(H,27,28,29);4-7H,8-11,16H2,1-3H3;1-6H,(H2,16,20);1-4,15H;1-4,12H;1-4,12H,(H2,11,13);1-4,11H,(H,12,13);1-5,10H;1-2H;2*1-2H3;1H3;4*1H4;1-2H;;1H2/q;;;;;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;3*1D;;;;;1T;;.
What are the key properties of CID 159351116?
CID 159351116 has a molecular weight of 2733.38 g/mol, XLogP of 24.30, 17 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159351116 is sourced from PubChem (CID 159351116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).