CID 159089425

C138H138BBr4Cl3F4N16O18 — CID 159089425

IUPAC—
SMILESBrc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC(C)(O)C(C)(C)O.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B]c1ccnnc1
InChIInChI=1S/C33H26ClF2N5O3.C20H21N3O3.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C11H9BrO.C9H7Br.C6H11BrO2.C6H14O2.C4H3BN2.ClH/c1-19(42)26-17-40(29-10-9-20(13-25(26)29)21-11-12-37-38-15-21)18-31(43)41-16-22(35)14-30(41)33(44)39-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34;1-13(24)17-11-23(12-19(25)26-20(2,3)4)18-6-5-14(9-16(17)18)15-7-8-21-22-10-15;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(20)14-8-19(9-16(21)22)15-3-2-11(6-13(14)15)12-4-5-17-18-7-12;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-5(2,7)6(3,4)8;5-4-1-2-6-7-3-4;/h2-13,15,17,22,30H,14,16,18H2,1H3,(H,39,44);5-11H,12H2,1-4H3;1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-8H,9H2,1H3,(H,21,22);2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;7-8H,1-4H3;1-3H;1H/t22-,30+;;10-,15+;;;;;;;;/m1.1......../s1
InChIKeyDWHBXTQBJGSAAA-TUUCRZNLSA-N
MW2821.49 g/mol
LogP28.04
Rot. Bonds24

About CID 159089425

CID 159089425 (PubChem CID 159089425) has the molecular formula C138H138BBr4Cl3F4N16O18 and a molecular weight of 2821.49 g/mol.

Molecular Properties

Compound NameCID 159089425
PubChem CID159089425
Molecular FormulaC138H138BBr4Cl3F4N16O18
Molecular Weight2821.49 g/mol
Exact Mass2814.62
IUPAC Name—
SMILESBrc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC(C)(O)C(C)(C)O.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B]c1ccnnc1
InChIInChI=1S/C33H26ClF2N5O3.C20H21N3O3.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C11H9BrO.C9H7Br.C6H11BrO2.C6H14O2.C4H3BN2.ClH/c1-19(42)26-17-40(29-10-9-20(13-25(26)29)21-11-12-37-38-15-21)18-31(43)41-16-22(35)14-30(41)33(44)39-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34;1-13(24)17-11-23(12-19(25)26-20(2,3)4)18-6-5-14(9-16(17)18)15-7-8-21-22-10-15;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(20)14-8-19(9-16(21)22)15-3-2-11(6-13(14)15)12-4-5-17-18-7-12;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-5(2,7)6(3,4)8;5-4-1-2-6-7-3-4;/h2-13,15,17,22,30H,14,16,18H2,1H3,(H,39,44);5-11H,12H2,1-4H3;1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-8H,9H2,1H3,(H,21,22);2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;7-8H,1-4H3;1-3H;1H/t22-,30+;;10-,15+;;;;;;;;/m1.1......../s1
InChIKeyDWHBXTQBJGSAAA-TUUCRZNLSA-N
XLogP28.04
TPSA455.39 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002821.49
LogP ≤ 528.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159089425?
The IUPAC name of CID 159089425 (CID 159089425) is not available.
What is the SMILES notation for CID 159089425?
The canonical SMILES for CID 159089425 is Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC(C)(O)C(C)(C)O.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B]c1ccnnc1.
What is the InChIKey of CID 159089425?
The InChIKey is DWHBXTQBJGSAAA-TUUCRZNLSA-N. The full InChI is InChI=1S/C33H26ClF2N5O3.C20H21N3O3.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C11H9BrO.C9H7Br.C6H11BrO2.C6H14O2.C4H3BN2.ClH/c1-19(42)26-17-40(29-10-9-20(13-25(26)29)21-11-12-37-38-15-21)18-31(43)41-16-22(35)14-30(41)33(44)39-28-8-4-6-24(32(28)36)23-5-2-3-7-27(23)34;1-13(24)17-11-23(12-19(25)26-20(2,3)4)18-6-5-14(9-16(17)18)15-7-8-21-22-10-15;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(20)14-8-19(9-16(21)22)15-3-2-11(6-13(14)15)12-4-5-17-18-7-12;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-5(2,7)6(3,4)8;5-4-1-2-6-7-3-4;/h2-13,15,17,22,30H,14,16,18H2,1H3,(H,39,44);5-11H,12H2,1-4H3;1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-8H,9H2,1H3,(H,21,22);2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;7-8H,1-4H3;1-3H;1H/t22-,30+;;10-,15+;;;;;;;;/m1.1......../s1.
What are the key properties of CID 159089425?
CID 159089425 has a molecular weight of 2821.49 g/mol, XLogP of 28.04, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159089425 is sourced from PubChem (CID 159089425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).