CID 165080004

C113H100BBrCl3F6K2LiN3O18P2Pd- — CID 165080004

About CID 165080004

CID 165080004 (PubChem CID 165080004) has the molecular formula C113H100BBrCl3F6K2LiN3O18P2Pd- and a molecular weight of 2352.61 g/mol.

Molecular Properties

• Compound Name: CID 165080004
• PubChem CID: 165080004
• Molecular Formula: C113H100BBrCl3F6K2LiN3O18P2Pd-
• Molecular Weight: 2352.61 g/mol
• Exact Mass: 2348.32
• IUPAC Name: —
• SMILES: CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(Br)c2occc2c1.Cl.Cl[Pd]Cl.NCc1cccc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3ccoc23)c1F.NCc1cccc(B(O)O)c1F.O=[C-]OO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H23F2NO4.C24H19F2NO4.C19H16BrFO4.2C18H15P.C7H9BFNO2.CHO3.3ClH.2K.Li.H2O.Pd/c1-2-31-24(30)12-17-6-7-20(27)13-23(17)33-15-16-10-18-8-9-32-26(18)22(11-16)21-5-3-4-19(14-29)25(21)28;25-18-5-4-15(10-22(28)29)21(11-18)31-13-14-8-16-6-7-30-24(16)20(9-14)19-3-1-2-17(12-27)23(19)26;1-2-23-18(22)9-13-3-4-15(21)10-17(13)25-11-12-7-14-5-6-24-19(14)16(20)8-12;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-5(4-10)2-1-3-6(7)8(11)12;2-1-4-3;;;;;;;;/h3-11,13H,2,12,14-15,29H2,1H3;1-9,11H,10,12-13,27H2,(H,28,29);3-8,10H,2,9,11H2,1H3;2*1-15H;1-3,11-12H,4,10H2;3H;3*1H;;;;1H2;/q;;;;;;-1;;;;;;+1;;+2/p-3
• InChIKey: SMKVXIOBUARNDJ-UHFFFAOYSA-K
• XLogP: 18.84
• TPSA: 352.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2352.61
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165080004?

The IUPAC name of CID 165080004 (CID 165080004) is not available.

What is the SMILES notation for CID 165080004?

The canonical SMILES for CID 165080004 is CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(Br)c2occc2c1.Cl.Cl[Pd]Cl.NCc1cccc(-c2cc(COc3cc(F)ccc3CC(=O)O)cc3ccoc23)c1F.NCc1cccc(B(O)O)c1F.O=[C-]OO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 165080004?

The InChIKey is SMKVXIOBUARNDJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H23F2NO4.C24H19F2NO4.C19H16BrFO4.2C18H15P.C7H9BFNO2.CHO3.3ClH.2K.Li.H2O.Pd/c1-2-31-24(30)12-17-6-7-20(27)13-23(17)33-15-16-10-18-8-9-32-26(18)22(11-16)21-5-3-4-19(14-29)25(21)28;25-18-5-4-15(10-22(28)29)21(11-18)31-13-14-8-16-6-7-30-24(16)20(9-14)19-3-1-2-17(12-27)23(19)26;1-2-23-18(22)9-13-3-4-15(21)10-17(13)25-11-12-7-14-5-6-24-19(14)16(20)8-12;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-5(4-10)2-1-3-6(7)8(11)12;2-1-4-3;;;;;;;;/h3-11,13H,2,12,14-15,29H2,1H3;1-9,11H,10,12-13,27H2,(H,28,29);3-8,10H,2,9,11H2,1H3;2*1-15H;1-3,11-12H,4,10H2;3H;3*1H;;;;1H2;/q;;;;;;-1;;;;;;+1;;+2/p-3.

What are the key properties of CID 165080004?

CID 165080004 has a molecular weight of 2352.61 g/mol, XLogP of 18.84, 30 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165080004 is sourced from PubChem (CID 165080004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).