CID 159564312

C100H135B2Br3F15N16O12P8PdS — CID 159564312

About CID 159564312

CID 159564312 (PubChem CID 159564312) has the molecular formula C100H135B2Br3F15N16O12P8PdS and a molecular weight of 2685.86 g/mol.

Molecular Properties

• Compound Name: CID 159564312
• PubChem CID: 159564312
• Molecular Formula: C100H135B2Br3F15N16O12P8PdS
• Molecular Weight: 2685.86 g/mol
• Exact Mass: 2681.46
• IUPAC Name: —
• SMILES: C=CCC.C=CCN(c1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br)C(CC)CC.CCC(CC)Nc1cnc(-c2ccc(OC(F)(F)F)cc2OC)c(C)n1.CCC(CC)Nc1cnc(Br)c(C)n1.CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br.CCC(CC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.COc1cc(OC(F)(F)F)ccc1B(O)O.PPPPP(P)PP.[B]=NS.[Pd]
• InChI: InChI=1S/C21H25BrF3N3O2.C21H24F3N3O2.C18H21BrF3N3O2.C18H22F3N3O2.C10H16BrN3.C8H8BF3O4.C4H8.BHNS.H10P8.Pd/c1-6-11-28(14(7-2)8-3)20-19(22)27-18(13(4)26-20)16-10-9-15(12-17(16)29-5)30-21(23,24)25;1-6-14(7-2)27-11-12(3)18-20(27)25-13(4)19(26-18)16-9-8-15(10-17(16)28-5)29-21(22,23)24;1-5-11(6-2)24-17-16(19)25-15(10(3)23-17)13-8-7-12(9-14(13)26-4)27-18(20,21)22;1-5-12(6-2)24-16-10-22-17(11(3)23-16)14-8-7-13(9-15(14)25-4)26-18(19,20)21;1-4-8(5-2)14-9-6-12-10(11)7(3)13-9;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-3-4-2;1-2-3;1-4-6-7-8(3)5-2;/h6,9-10,12,14H,1,7-8,11H2,2-5H3;8-11,14H,6-7H2,1-5H3;7-9,11H,5-6H2,1-4H3,(H,23,24);7-10,12H,5-6H2,1-4H3,(H,23,24);6,8H,4-5H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3H,1,4H2,2H3;3H;4-7H,1-3H2
• InChIKey: AIPKKJVBTPKRJL-UHFFFAOYSA-N
• XLogP: 32.37
• TPSA: 318.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2685.86
LogP ≤ 5	32.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 159564312?

The IUPAC name of CID 159564312 (CID 159564312) is not available.

What is the SMILES notation for CID 159564312?

The canonical SMILES for CID 159564312 is C=CCC.C=CCN(c1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br)C(CC)CC.CCC(CC)Nc1cnc(-c2ccc(OC(F)(F)F)cc2OC)c(C)n1.CCC(CC)Nc1cnc(Br)c(C)n1.CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br.CCC(CC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.COc1cc(OC(F)(F)F)ccc1B(O)O.PPPPP(P)PP.[B]=NS.[Pd].

What is the InChIKey of CID 159564312?

The InChIKey is AIPKKJVBTPKRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF3N3O2.C21H24F3N3O2.C18H21BrF3N3O2.C18H22F3N3O2.C10H16BrN3.C8H8BF3O4.C4H8.BHNS.H10P8.Pd/c1-6-11-28(14(7-2)8-3)20-19(22)27-18(13(4)26-20)16-10-9-15(12-17(16)29-5)30-21(23,24)25;1-6-14(7-2)27-11-12(3)18-20(27)25-13(4)19(26-18)16-9-8-15(10-17(16)28-5)29-21(22,23)24;1-5-11(6-2)24-17-16(19)25-15(10(3)23-17)13-8-7-12(9-14(13)26-4)27-18(20,21)22;1-5-12(6-2)24-16-10-22-17(11(3)23-16)14-8-7-13(9-15(14)25-4)26-18(19,20)21;1-4-8(5-2)14-9-6-12-10(11)7(3)13-9;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-3-4-2;1-2-3;1-4-6-7-8(3)5-2;/h6,9-10,12,14H,1,7-8,11H2,2-5H3;8-11,14H,6-7H2,1-5H3;7-9,11H,5-6H2,1-4H3,(H,23,24);7-10,12H,5-6H2,1-4H3,(H,23,24);6,8H,4-5H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3H,1,4H2,2H3;3H;4-7H,1-3H2;.

What are the key properties of CID 159564312?

CID 159564312 has a molecular weight of 2685.86 g/mol, XLogP of 32.37, 41 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159564312 is sourced from PubChem (CID 159564312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).