CID 159715557

C144H134B2BrCl6NO11P3PdS4-4 — CID 159715557

About CID 159715557

CID 159715557 (PubChem CID 159715557) has the molecular formula C144H134B2BrCl6NO11P3PdS4-4 and a molecular weight of 2696.51 g/mol.

Molecular Properties

• Compound Name: CID 159715557
• PubChem CID: 159715557
• Molecular Formula: C144H134B2BrCl6NO11P3PdS4-4
• Molecular Weight: 2696.51 g/mol
• Exact Mass: 2690.46
• IUPAC Name: —
• SMILES: CCOP(=O)(OCC)C(Cc1ccc(Cl)c(Cl)c1)c1cc2ccccc2s1.CCOP(=O)(OCC)C(Cc1ccc(Cl)c(Cl)c1)c1sc2ccccc2c1-c1ccccc1.CCOP(=O)(OCC)C(Cc1ccc(Cl)c(Cl)c1)c1sc2ccccc2c1Br.OB(O)c1ccccc1.[B]=NS.[Pd].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C26H25Cl2O3PS.C20H20BrCl2O3PS.C20H21Cl2O3PS.4C12H10.C6H7BO2.4C6H5.BHNS.Pd/c1-3-30-32(29,31-4-2)23(17-18-14-15-21(27)22(28)16-18)26-25(19-10-6-5-7-11-19)20-12-8-9-13-24(20)33-26;1-3-25-27(24,26-4-2)17(12-13-9-10-15(22)16(23)11-13)20-19(21)14-7-5-6-8-18(14)28-20;1-3-24-26(23,25-4-2)18(12-14-9-10-16(21)17(22)11-14)20-13-15-7-5-6-8-19(15)27-20;4*1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;4*1-2-4-6-5-3-1;1-2-3;/h5-16,23H,3-4,17H2,1-2H3;5-11,17H,3-4,12H2,1-2H3;5-11,13,18H,3-4,12H2,1-2H3;4*1-10H;1-5,8-9H;4*1-5H;3H;/q;;;;;;;;4*-1
• InChIKey: HDTJTJBBJOMFIC-UHFFFAOYSA-N
• XLogP: 44.61
• TPSA: 159.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2696.51
LogP ≤ 5	44.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159715557?

The IUPAC name of CID 159715557 (CID 159715557) is not available.

What is the SMILES notation for CID 159715557?

The canonical SMILES for CID 159715557 is CCOP(=O)(OCC)C(Cc1ccc(Cl)c(Cl)c1)c1cc2ccccc2s1.CCOP(=O)(OCC)C(Cc1ccc(Cl)c(Cl)c1)c1sc2ccccc2c1-c1ccccc1.CCOP(=O)(OCC)C(Cc1ccc(Cl)c(Cl)c1)c1sc2ccccc2c1Br.OB(O)c1ccccc1.[B]=NS.[Pd].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.

What is the InChIKey of CID 159715557?

The InChIKey is HDTJTJBBJOMFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2O3PS.C20H20BrCl2O3PS.C20H21Cl2O3PS.4C12H10.C6H7BO2.4C6H5.BHNS.Pd/c1-3-30-32(29,31-4-2)23(17-18-14-15-21(27)22(28)16-18)26-25(19-10-6-5-7-11-19)20-12-8-9-13-24(20)33-26;1-3-25-27(24,26-4-2)17(12-13-9-10-15(22)16(23)11-13)20-19(21)14-7-5-6-8-18(14)28-20;1-3-24-26(23,25-4-2)18(12-14-9-10-16(21)17(22)11-14)20-13-15-7-5-6-8-19(15)27-20;4*1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;4*1-2-4-6-5-3-1;1-2-3;/h5-16,23H,3-4,17H2,1-2H3;5-11,17H,3-4,12H2,1-2H3;5-11,13,18H,3-4,12H2,1-2H3;4*1-10H;1-5,8-9H;4*1-5H;3H;/q;;;;;;;;4*-1;;.

What are the key properties of CID 159715557?

CID 159715557 has a molecular weight of 2696.51 g/mol, XLogP of 44.61, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159715557 is sourced from PubChem (CID 159715557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).