CID 159567359

C124H142B4Br2ClCuKN14O13S8 — CID 159567359

About CID 159567359

CID 159567359 (PubChem CID 159567359) has the molecular formula C124H142B4Br2ClCuKN14O13S8 and a molecular weight of 2634.27 g/mol.

Molecular Properties

• Compound Name: CID 159567359
• PubChem CID: 159567359
• Molecular Formula: C124H142B4Br2ClCuKN14O13S8
• Molecular Weight: 2634.27 g/mol
• Exact Mass: 2629.60
• IUPAC Name: —
• SMILES: Brc1ccc2ccsc2c1.C.C.C.CC(C)CC(=O)c1ccc2cc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)sc2c1.CC(C)CC(=O)c1ccc2cc(Br)sc2c1.CC(C)CC(=O)c1ccc2ccsc2c1.CC(C)N.CC(C)NC(=O)c1ccc2cc(B3OC(C)C(C)(C)O3)sc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.N#Cc1ccc2ccsc2c1.O=C(O)c1ccc2ccsc2c1.[B]=NS.[C-]#N.[Cu+].[K+].[OH-]
• InChI: InChI=1S/C24H21N5OS.C17H22BNO3S.C13H13BrOS.C13H14OS.C12H24B2O4.C12H9ClN4.C9H5NS.C9H6O2S.C8H5BrS.C3H9N.CN.3CH4.BHNS.Cu.K.H2O/c1-14(2)9-20(30)15-3-4-16-12-22(31-21(16)11-15)24-25-8-7-23(28-24)27-18-5-6-19-17(10-18)13-26-29-19;1-10(2)19-16(20)13-7-6-12-9-15(23-14(12)8-13)18-21-11(3)17(4,5)22-18;1-8(2)5-11(15)9-3-4-10-7-13(14)16-12(10)6-9;1-9(2)7-12(14)11-4-3-10-5-6-15-13(10)8-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;10-6-7-1-2-8-3-4-11-9(8)5-7;10-9(11)7-2-1-6-3-4-12-8(6)5-7;9-7-2-1-6-3-4-10-8(6)5-7;1-3(2)4;1-2;;;;1-2-3;;;/h3-8,10-14H,9H2,1-2H3,(H,26,29)(H,25,27,28);6-11H,1-5H3,(H,19,20);3-4,6-8H,5H2,1-2H3;3-6,8-9H,7H2,1-2H3;1-8H3;1-5,7H,6H2,(H,15,16,17);1-5H;1-5H,(H,10,11);1-5H;3H,4H2,1-2H3;;3*1H4;3H;;;1H2/q;;;;;;;;;;-1;;;;;2*+1;/p-1
• InChIKey: JTHMSDFOJOFYCQ-UHFFFAOYSA-M
• XLogP: 31.64
• TPSA: 405.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2634.27
LogP ≤ 5	31.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159567359?

The IUPAC name of CID 159567359 (CID 159567359) is not available.

What is the SMILES notation for CID 159567359?

The canonical SMILES for CID 159567359 is Brc1ccc2ccsc2c1.C.C.C.CC(C)CC(=O)c1ccc2cc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)sc2c1.CC(C)CC(=O)c1ccc2cc(Br)sc2c1.CC(C)CC(=O)c1ccc2ccsc2c1.CC(C)N.CC(C)NC(=O)c1ccc2cc(B3OC(C)C(C)(C)O3)sc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.N#Cc1ccc2ccsc2c1.O=C(O)c1ccc2ccsc2c1.[B]=NS.[C-]#N.[Cu+].[K+].[OH-].

What is the InChIKey of CID 159567359?

The InChIKey is JTHMSDFOJOFYCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N5OS.C17H22BNO3S.C13H13BrOS.C13H14OS.C12H24B2O4.C12H9ClN4.C9H5NS.C9H6O2S.C8H5BrS.C3H9N.CN.3CH4.BHNS.Cu.K.H2O/c1-14(2)9-20(30)15-3-4-16-12-22(31-21(16)11-15)24-25-8-7-23(28-24)27-18-5-6-19-17(10-18)13-26-29-19;1-10(2)19-16(20)13-7-6-12-9-15(23-14(12)8-13)18-21-11(3)17(4,5)22-18;1-8(2)5-11(15)9-3-4-10-7-13(14)16-12(10)6-9;1-9(2)7-12(14)11-4-3-10-5-6-15-13(10)8-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;10-6-7-1-2-8-3-4-11-9(8)5-7;10-9(11)7-2-1-6-3-4-12-8(6)5-7;9-7-2-1-6-3-4-10-8(6)5-7;1-3(2)4;1-2;;;;1-2-3;;;/h3-8,10-14H,9H2,1-2H3,(H,26,29)(H,25,27,28);6-11H,1-5H3,(H,19,20);3-4,6-8H,5H2,1-2H3;3-6,8-9H,7H2,1-2H3;1-8H3;1-5,7H,6H2,(H,15,16,17);1-5H;1-5H,(H,10,11);1-5H;3H,4H2,1-2H3;;3*1H4;3H;;;1H2/q;;;;;;;;;;-1;;;;;2*+1;/p-1.

What are the key properties of CID 159567359?

CID 159567359 has a molecular weight of 2634.27 g/mol, XLogP of 31.64, 19 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159567359 is sourced from PubChem (CID 159567359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).