CID 159171688

C132H153Br5F11IN22O25S21 — CID 159171688

IUPAC—
SMILESC.C.C.CC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C=O.Cc1cccc(Br)n1.O=C(N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1)C(F)(F)F.O=C(O)C(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/2C27H26BrFN6O3.C16H22BrFN2O3.C16H16N4O3.C13H13BrF4N2O2.C12H13IO6.C10H16FNO3.C6H6BrN.C2HF3O2.3CH4.S6.S5.S4.S3.S2.H2S/c1-15(36)27-21-8-17(18-11-30-16(2)31-12-18)6-7-22(21)35(33-27)14-26(38)34-13-19(29)9-23(34)24(37)10-20-4-3-5-25(28)32-20;1-15(36)27(30)21-8-17(18-11-31-16(2)32-12-18)6-7-22(21)33-13-26(38)35-14-19(29)9-23(35)24(37)10-20-4-3-5-25(28)34-20;1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;14-11-3-1-2-8(19-11)5-10(21)9-4-7(15)6-20(9)12(22)13(16,17)18;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;1-5-3-2-4-6(7)8-5;3-2(4,5)1(6)7;;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,19,23-24,37H,9-10,13-14H2,1-2H3;3-8,11-12,19,23,30,33H,9-10,13-14H2,1-2H3;4-6,10,12-13,21H,7-9H2,1-3H3;3-7,17,20H,8H2,1-2H3,(H,22,23);1-3,7,9-10,21H,4-6H2;4-7H,1-3H3;6-8H,4-5H2,1-3H3;2-4H,1H3;(H,6,7);3*1H4;;;;;;1H2/b;30-27+;;17-16+;;;;;;;;;;;;;;/t19-,23+,24?;19-,23+;10-,12+,13?;;7-,9+,10?;;7-,8+;;;;;;;;;;;/m111.1.1.........../s1
InChIKeyQVTGFHZCEWGXSZ-SBKLLZTLSA-N
MW3856.61 g/mol
LogP23.08
Rot. Bonds31

About CID 159171688

CID 159171688 (PubChem CID 159171688) has the molecular formula C132H153Br5F11IN22O25S21 and a molecular weight of 3856.61 g/mol.

Molecular Properties

Compound NameCID 159171688
PubChem CID159171688
Molecular FormulaC132H153Br5F11IN22O25S21
Molecular Weight3856.61 g/mol
Exact Mass3848.03
IUPAC Name—
SMILESC.C.C.CC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C=O.Cc1cccc(Br)n1.O=C(N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1)C(F)(F)F.O=C(O)C(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/2C27H26BrFN6O3.C16H22BrFN2O3.C16H16N4O3.C13H13BrF4N2O2.C12H13IO6.C10H16FNO3.C6H6BrN.C2HF3O2.3CH4.S6.S5.S4.S3.S2.H2S/c1-15(36)27-21-8-17(18-11-30-16(2)31-12-18)6-7-22(21)35(33-27)14-26(38)34-13-19(29)9-23(34)24(37)10-20-4-3-5-25(28)32-20;1-15(36)27(30)21-8-17(18-11-31-16(2)32-12-18)6-7-22(21)33-13-26(38)35-14-19(29)9-23(35)24(37)10-20-4-3-5-25(28)34-20;1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;14-11-3-1-2-8(19-11)5-10(21)9-4-7(15)6-20(9)12(22)13(16,17)18;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;1-5-3-2-4-6(7)8-5;3-2(4,5)1(6)7;;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,19,23-24,37H,9-10,13-14H2,1-2H3;3-8,11-12,19,23,30,33H,9-10,13-14H2,1-2H3;4-6,10,12-13,21H,7-9H2,1-3H3;3-7,17,20H,8H2,1-2H3,(H,22,23);1-3,7,9-10,21H,4-6H2;4-7H,1-3H3;6-8H,4-5H2,1-3H3;2-4H,1H3;(H,6,7);3*1H4;;;;;;1H2/b;30-27+;;17-16+;;;;;;;;;;;;;;/t19-,23+,24?;19-,23+;10-,12+,13?;;7-,9+,10?;;7-,8+;;;;;;;;;;;/m111.1.1.........../s1
InChIKeyQVTGFHZCEWGXSZ-SBKLLZTLSA-N
XLogP23.08
TPSA650.92 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds31
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003856.61
LogP ≤ 523.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159171688?
The IUPAC name of CID 159171688 (CID 159171688) is not available.
What is the SMILES notation for CID 159171688?
The canonical SMILES for CID 159171688 is C.C.C.CC(=O)OI1(C)(OC(C)=O)OC(=O)c2ccccc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(O)Cc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C=O.Cc1cccc(Br)n1.O=C(N1C[C@H](F)C[C@H]1C(O)Cc1cccc(Br)n1)C(F)(F)F.O=C(O)C(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O.
What is the InChIKey of CID 159171688?
The InChIKey is QVTGFHZCEWGXSZ-SBKLLZTLSA-N. The full InChI is InChI=1S/2C27H26BrFN6O3.C16H22BrFN2O3.C16H16N4O3.C13H13BrF4N2O2.C12H13IO6.C10H16FNO3.C6H6BrN.C2HF3O2.3CH4.S6.S5.S4.S3.S2.H2S/c1-15(36)27-21-8-17(18-11-30-16(2)31-12-18)6-7-22(21)35(33-27)14-26(38)34-13-19(29)9-23(34)24(37)10-20-4-3-5-25(28)32-20;1-15(36)27(30)21-8-17(18-11-31-16(2)32-12-18)6-7-22(21)33-13-26(38)35-14-19(29)9-23(35)24(37)10-20-4-3-5-25(28)34-20;1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;14-11-3-1-2-8(19-11)5-10(21)9-4-7(15)6-20(9)12(22)13(16,17)18;1-8(14)17-13(3,18-9(2)15)11-7-5-4-6-10(11)12(16)19-13;1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;1-5-3-2-4-6(7)8-5;3-2(4,5)1(6)7;;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,19,23-24,37H,9-10,13-14H2,1-2H3;3-8,11-12,19,23,30,33H,9-10,13-14H2,1-2H3;4-6,10,12-13,21H,7-9H2,1-3H3;3-7,17,20H,8H2,1-2H3,(H,22,23);1-3,7,9-10,21H,4-6H2;4-7H,1-3H3;6-8H,4-5H2,1-3H3;2-4H,1H3;(H,6,7);3*1H4;;;;;;1H2/b;30-27+;;17-16+;;;;;;;;;;;;;;/t19-,23+,24?;19-,23+;10-,12+,13?;;7-,9+,10?;;7-,8+;;;;;;;;;;;/m111.1.1.........../s1.
What are the key properties of CID 159171688?
CID 159171688 has a molecular weight of 3856.61 g/mol, XLogP of 23.08, 31 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159171688 is sourced from PubChem (CID 159171688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).