CID 161080654

C92H88BBr4Cl3F17LiN17O21 — CID 161080654

IUPAC—
SMILESCOC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2[C@H](C)CO.COC(=O)c1cc(N)c(N[C@H](C)CO)c(Br)c1.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)O)cc(Br)c21.Nc1ccc(OC(F)(F)Cl)cc1.O=C(O)C(F)F.O[B]Oc1cncnc1.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C23H18ClF4N5O3.C19H15BrClF4N3O3.C13H13BrF2N2O3.C12H11BrF2N2O3.C11H15BrN2O3.C7H6ClF2NO.C4H4BN2O2.C2H2F2O2.CH3F.Li.H2O/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28;1-9(8-29)28-15-13(20)6-10(7-14(15)27-17(28)16(22)23)18(30)26-11-2-4-12(5-3-11)31-19(21,24)25;1-6(5-19)18-10-8(14)3-7(13(20)21-2)4-9(10)17-12(18)11(15)16;1-5(4-18)17-9-7(13)2-6(12(19)20)3-8(9)16-11(17)10(14)15;1-6(5-15)14-10-8(12)3-7(4-9(10)13)11(16)17-2;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;3-1(4)2(5)6;1-2;;/h2-9,11-12,20,34H,10H2,1H3,(H,31,35);2-7,9,16,29H,8H2,1H3,(H,26,30);3-4,6,11,19H,5H2,1-2H3;2-3,5,10,18H,4H2,1H3,(H,19,20);3-4,6,14-15H,5,13H2,1-2H3;1-4H,11H2;1-3,8H;1H,(H,5,6);1H3;;1H2/q;;;;;;;;;+1;/p-1/t12-;9-;6-;5-;6-;;;;;;/m11111....../s1/i;;;;;;;;1D;;
InChIKeyBVXNRAGKRYVBBL-JMCABBOGSA-M
MW2535.51 g/mol
LogP18.36
Rot. Bonds32

About CID 161080654

CID 161080654 (PubChem CID 161080654) has the molecular formula C92H88BBr4Cl3F17LiN17O21 and a molecular weight of 2535.51 g/mol.

Molecular Properties

Compound NameCID 161080654
PubChem CID161080654
Molecular FormulaC92H88BBr4Cl3F17LiN17O21
Molecular Weight2535.51 g/mol
Exact Mass2529.22
IUPAC Name—
SMILESCOC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2[C@H](C)CO.COC(=O)c1cc(N)c(N[C@H](C)CO)c(Br)c1.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)O)cc(Br)c21.Nc1ccc(OC(F)(F)Cl)cc1.O=C(O)C(F)F.O[B]Oc1cncnc1.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C23H18ClF4N5O3.C19H15BrClF4N3O3.C13H13BrF2N2O3.C12H11BrF2N2O3.C11H15BrN2O3.C7H6ClF2NO.C4H4BN2O2.C2H2F2O2.CH3F.Li.H2O/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28;1-9(8-29)28-15-13(20)6-10(7-14(15)27-17(28)16(22)23)18(30)26-11-2-4-12(5-3-11)31-19(21,24)25;1-6(5-19)18-10-8(14)3-7(13(20)21-2)4-9(10)17-12(18)11(15)16;1-5(4-18)17-9-7(13)2-6(12(19)20)3-8(9)16-11(17)10(14)15;1-6(5-15)14-10-8(12)3-7(4-9(10)13)11(16)17-2;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;3-1(4)2(5)6;1-2;;/h2-9,11-12,20,34H,10H2,1H3,(H,31,35);2-7,9,16,29H,8H2,1H3,(H,26,30);3-4,6,11,19H,5H2,1-2H3;2-3,5,10,18H,4H2,1H3,(H,19,20);3-4,6,14-15H,5,13H2,1-2H3;1-4H,11H2;1-3,8H;1H,(H,5,6);1H3;;1H2/q;;;;;;;;;+1;/p-1/t12-;9-;6-;5-;6-;;;;;;/m11111....../s1/i;;;;;;;;1D;;
InChIKeyBVXNRAGKRYVBBL-JMCABBOGSA-M
XLogP18.36
TPSA560.61 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002535.51
LogP ≤ 518.36
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_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 161080654?
The IUPAC name of CID 161080654 (CID 161080654) is not available.
What is the SMILES notation for CID 161080654?
The canonical SMILES for CID 161080654 is COC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2[C@H](C)CO.COC(=O)c1cc(N)c(N[C@H](C)CO)c(Br)c1.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21.C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)O)cc(Br)c21.Nc1ccc(OC(F)(F)Cl)cc1.O=C(O)C(F)F.O[B]Oc1cncnc1.[2H]CF.[Li+].[OH-].
What is the InChIKey of CID 161080654?
The InChIKey is BVXNRAGKRYVBBL-JMCABBOGSA-M. The full InChI is InChI=1S/C23H18ClF4N5O3.C19H15BrClF4N3O3.C13H13BrF2N2O3.C12H11BrF2N2O3.C11H15BrN2O3.C7H6ClF2NO.C4H4BN2O2.C2H2F2O2.CH3F.Li.H2O/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28;1-9(8-29)28-15-13(20)6-10(7-14(15)27-17(28)16(22)23)18(30)26-11-2-4-12(5-3-11)31-19(21,24)25;1-6(5-19)18-10-8(14)3-7(13(20)21-2)4-9(10)17-12(18)11(15)16;1-5(4-18)17-9-7(13)2-6(12(19)20)3-8(9)16-11(17)10(14)15;1-6(5-15)14-10-8(12)3-7(4-9(10)13)11(16)17-2;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;3-1(4)2(5)6;1-2;;/h2-9,11-12,20,34H,10H2,1H3,(H,31,35);2-7,9,16,29H,8H2,1H3,(H,26,30);3-4,6,11,19H,5H2,1-2H3;2-3,5,10,18H,4H2,1H3,(H,19,20);3-4,6,14-15H,5,13H2,1-2H3;1-4H,11H2;1-3,8H;1H,(H,5,6);1H3;;1H2/q;;;;;;;;;+1;/p-1/t12-;9-;6-;5-;6-;;;;;;/m11111....../s1/i;;;;;;;;1D;;.
What are the key properties of CID 161080654?
CID 161080654 has a molecular weight of 2535.51 g/mol, XLogP of 18.36, 32 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161080654 is sourced from PubChem (CID 161080654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).