CID 167619354

C116H107BBrCl3F6K2LiN3O18P2Pd — CID 167619354

About CID 167619354

CID 167619354 (PubChem CID 167619354) has the molecular formula C116H107BBrCl3F6K2LiN3O18P2Pd and a molecular weight of 2395.70 g/mol.

Molecular Properties

• Compound Name: CID 167619354
• PubChem CID: 167619354
• Molecular Formula: C116H107BBrCl3F6K2LiN3O18P2Pd
• Molecular Weight: 2395.70 g/mol
• Exact Mass: 2391.37
• IUPAC Name: —
• SMILES: CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2cccc(CN)c2F)c2occ(C)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(Br)c2occ(C)c2c1.Cc1coc2c(-c3cccc(CN)c3F)cc(COc3cc(F)ccc3CC(=O)O)cc12.Cl.Cl[Pd]Cl.NCc1cccc(B(O)O)c1F.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H25F2NO4.C25H21F2NO4.C20H18BrFO4.2C18H15P.C7H9BFNO2.CH2O3.3ClH.2K.Li.H2O.Pd/c1-3-32-25(31)11-18-7-8-20(28)12-24(18)33-15-17-9-22-16(2)14-34-27(22)23(10-17)21-6-4-5-19(13-30)26(21)29;1-14-12-32-25-20(14)7-15(8-21(25)19-4-2-3-17(11-28)24(19)27)13-31-22-10-18(26)6-5-16(22)9-23(29)30;1-3-24-19(23)8-14-4-5-15(22)9-18(14)25-11-13-6-16-12(2)10-26-20(16)17(21)7-13;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;;;;;;;;/h4-10,12,14H,3,11,13,15,30H2,1-2H3;2-8,10,12H,9,11,13,28H2,1H3,(H,29,30);4-7,9-10H,3,8,11H2,1-2H3;2*1-15H;1-3,11-12H,4,10H2;1,3H;3*1H;;;;1H2;/q;;;;;;;;;;;;+1;;+2/p-3
• InChIKey: NMCSCDMAYPTAQY-UHFFFAOYSA-K
• XLogP: 19.86
• TPSA: 352.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2395.70
LogP ≤ 5	19.86
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': 'aldehyde', '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 167619354?

The IUPAC name of CID 167619354 (CID 167619354) is not available.

What is the SMILES notation for CID 167619354?

The canonical SMILES for CID 167619354 is CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2cccc(CN)c2F)c2occ(C)c2c1.CCOC(=O)Cc1ccc(F)cc1OCc1cc(Br)c2occ(C)c2c1.Cc1coc2c(-c3cccc(CN)c3F)cc(COc3cc(F)ccc3CC(=O)O)cc12.Cl.Cl[Pd]Cl.NCc1cccc(B(O)O)c1F.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 167619354?

The InChIKey is NMCSCDMAYPTAQY-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H25F2NO4.C25H21F2NO4.C20H18BrFO4.2C18H15P.C7H9BFNO2.CH2O3.3ClH.2K.Li.H2O.Pd/c1-3-32-25(31)11-18-7-8-20(28)12-24(18)33-15-17-9-22-16(2)14-34-27(22)23(10-17)21-6-4-5-19(13-30)26(21)29;1-14-12-32-25-20(14)7-15(8-21(25)19-4-2-3-17(11-28)24(19)27)13-31-22-10-18(26)6-5-16(22)9-23(29)30;1-3-24-19(23)8-14-4-5-15(22)9-18(14)25-11-13-6-16-12(2)10-26-20(16)17(21)7-13;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;;;;;;;;/h4-10,12,14H,3,11,13,15,30H2,1-2H3;2-8,10,12H,9,11,13,28H2,1H3,(H,29,30);4-7,9-10H,3,8,11H2,1-2H3;2*1-15H;1-3,11-12H,4,10H2;1,3H;3*1H;;;;1H2;/q;;;;;;;;;;;;+1;;+2/p-3.

What are the key properties of CID 167619354?

CID 167619354 has a molecular weight of 2395.70 g/mol, XLogP of 19.86, 30 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167619354 is sourced from PubChem (CID 167619354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).