CID 158682216

C140H145BBr4Cl3F5N16O18S15 — CID 158682216

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.CC1(C)OB(c2ccnnc2)OC1(C)C.CF.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.[2H]C
InChIInChI=1S/C33H26ClF2N5O3.C20H21N3O3.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C11H9BrO.C10H15BN2O2.C9H7Br.C6H11BrO2.CH3F.CH4.ClH.S5.S4.S3.S2.H2S/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;1-9(2)10(3,4)15-11(14-9)8-5-6-12-13-7-8;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/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;5-7H,1-4H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H4;1H;;;;;1H2/t22-,30+;;10-,15+;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyGVPDKWYYNGHPGT-IXRDMZJFSA-N
MW3353.58 g/mol
LogP30.32
Rot. Bonds24

About CID 158682216

CID 158682216 (PubChem CID 158682216) has the molecular formula C140H145BBr4Cl3F5N16O18S15 and a molecular weight of 3353.58 g/mol.

Molecular Properties

Compound NameCID 158682216
PubChem CID158682216
Molecular FormulaC140H145BBr4Cl3F5N16O18S15
Molecular Weight3353.58 g/mol
Exact Mass3345.26
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.CC1(C)OB(c2ccnnc2)OC1(C)C.CF.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.[2H]C
InChIInChI=1S/C33H26ClF2N5O3.C20H21N3O3.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C11H9BrO.C10H15BN2O2.C9H7Br.C6H11BrO2.CH3F.CH4.ClH.S5.S4.S3.S2.H2S/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;1-9(2)10(3,4)15-11(14-9)8-5-6-12-13-7-8;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/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;5-7H,1-4H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H4;1H;;;;;1H2/t22-,30+;;10-,15+;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyGVPDKWYYNGHPGT-IXRDMZJFSA-N
XLogP30.32
TPSA433.39 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds24
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003353.58
LogP ≤ 530.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

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 158682216?
The IUPAC name of CID 158682216 (CID 158682216) is not available.
What is the SMILES notation for CID 158682216?
The canonical SMILES for CID 158682216 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.CC1(C)OB(c2ccnnc2)OC1(C)C.CF.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.[2H]C.
What is the InChIKey of CID 158682216?
The InChIKey is GVPDKWYYNGHPGT-IXRDMZJFSA-N. The full InChI is InChI=1S/C33H26ClF2N5O3.C20H21N3O3.C17H15ClF2N2O.C16H18BrNO3.C16H13N3O3.C11H9BrO.C10H15BN2O2.C9H7Br.C6H11BrO2.CH3F.CH4.ClH.S5.S4.S3.S2.H2S/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;1-9(2)10(3,4)15-11(14-9)8-5-6-12-13-7-8;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/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;5-7H,1-4H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H4;1H;;;;;1H2/t22-,30+;;10-,15+;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 158682216?
CID 158682216 has a molecular weight of 3353.58 g/mol, XLogP of 30.32, 24 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158682216 is sourced from PubChem (CID 158682216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).