CID 159441523

C116H103BBrCl3F9K2LiN3O18P2Pd- — CID 159441523

About CID 159441523

CID 159441523 (PubChem CID 159441523) has the molecular formula C116H103BBrCl3F9K2LiN3O18P2Pd- and a molecular weight of 2448.66 g/mol.

Molecular Properties

• Compound Name: CID 159441523
• PubChem CID: 159441523
• Molecular Formula: C116H103BBrCl3F9K2LiN3O18P2Pd-
• Molecular Weight: 2448.66 g/mol
• Exact Mass: 2444.34
• IUPAC Name: —
• SMILES: CCOC(=O)Cc1ccc(C(F)(F)F)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1.Cl.Cl[Pd]Cl.NCc1cccc(-c2cc(COc3cc(C(F)(F)F)ccc3CC(=O)O)cc3ccoc23)c1.NCc1cccc(B(O)O)c1.O=[C-]OO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H24F3NO4.C25H20F3NO4.C20H16BrF3O4.2C18H15P.C7H10BNO2.CHO3.3ClH.2K.Li.H2O.Pd/c1-2-33-25(32)13-20-6-7-22(27(28,29)30)14-24(20)35-16-18-11-21-8-9-34-26(21)23(12-18)19-5-3-4-17(10-19)15-31;26-25(27,28)20-5-4-18(11-23(30)31)22(12-20)33-14-16-9-19-6-7-32-24(19)21(10-16)17-3-1-2-15(8-17)13-29;1-2-26-18(25)9-13-3-4-15(20(22,23)24)10-17(13)28-11-12-7-14-5-6-27-19(14)16(21)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;9-5-6-2-1-3-7(4-6)8(10)11;2-1-4-3;;;;;;;;/h3-12,14H,2,13,15-16,31H2,1H3;1-10,12H,11,13-14,29H2,(H,30,31);3-8,10H,2,9,11H2,1H3;2*1-15H;1-4,10-11H,5,9H2;3H;3*1H;;;;1H2;/q;;;;;;-1;;;;;;+1;;+2/p-3
• InChIKey: OCTIXMODEQHCQF-UHFFFAOYSA-K
• XLogP: 21.07
• TPSA: 352.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2448.66
LogP ≤ 5	21.07
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 159441523?

The IUPAC name of CID 159441523 (CID 159441523) is not available.

What is the SMILES notation for CID 159441523?

The canonical SMILES for CID 159441523 is CCOC(=O)Cc1ccc(C(F)(F)F)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)Cc1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1.Cl.Cl[Pd]Cl.NCc1cccc(-c2cc(COc3cc(C(F)(F)F)ccc3CC(=O)O)cc3ccoc23)c1.NCc1cccc(B(O)O)c1.O=[C-]OO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 159441523?

The InChIKey is OCTIXMODEQHCQF-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H24F3NO4.C25H20F3NO4.C20H16BrF3O4.2C18H15P.C7H10BNO2.CHO3.3ClH.2K.Li.H2O.Pd/c1-2-33-25(32)13-20-6-7-22(27(28,29)30)14-24(20)35-16-18-11-21-8-9-34-26(21)23(12-18)19-5-3-4-17(10-19)15-31;26-25(27,28)20-5-4-18(11-23(30)31)22(12-20)33-14-16-9-19-6-7-32-24(19)21(10-16)17-3-1-2-15(8-17)13-29;1-2-26-18(25)9-13-3-4-15(20(22,23)24)10-17(13)28-11-12-7-14-5-6-27-19(14)16(21)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;9-5-6-2-1-3-7(4-6)8(10)11;2-1-4-3;;;;;;;;/h3-12,14H,2,13,15-16,31H2,1H3;1-10,12H,11,13-14,29H2,(H,30,31);3-8,10H,2,9,11H2,1H3;2*1-15H;1-4,10-11H,5,9H2;3H;3*1H;;;;1H2;/q;;;;;;-1;;;;;;+1;;+2/p-3.

What are the key properties of CID 159441523?

CID 159441523 has a molecular weight of 2448.66 g/mol, XLogP of 21.07, 30 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159441523 is sourced from PubChem (CID 159441523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).