CID 159743494

C148H152B6Cl3F18KN14O15 — CID 159743494

About CID 159743494

CID 159743494 (PubChem CID 159743494) has the molecular formula C148H152B6Cl3F18KN14O15 and a molecular weight of 2919.22 g/mol.

Molecular Properties

• Compound Name: CID 159743494
• PubChem CID: 159743494
• Molecular Formula: C148H152B6Cl3F18KN14O15
• Molecular Weight: 2919.22 g/mol
• Exact Mass: 2917.05
• IUPAC Name: —
• SMILES: C.C.C.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(CC[B]C=O)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(CC[B]C=O)cc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(CC[B]C=O)cc2)ncc1C(F)(F)F.Nc1ccc(CC[B]C=O)cc1.O=C[B]CCc1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(=O)O)n2)cc1.O=C[B]CCc1ccc(Cc2ncc(C(F)(F)F)c(Cl)n2)cc1.[H-].[K+]
• InChI: InChI=1S/C26H25BF3N2O3.C26H21BF3N2O3.C25H24BF3N3O2.C25H23BF3N2O3.C15H12BClF3N2O.C11H10O2.C9H11BNO.C5HCl2F3N2.6CH4.K.H/c2*1-35-25(34)15-21-5-3-2-4-20(21)10-11-23-22(26(28,29)30)16-31-24(32-23)14-19-8-6-18(7-9-19)12-13-27-17-33;27-25(28,29)21-15-31-24(13-18-7-5-17(6-8-18)11-12-26-16-33)32-22(21)10-9-19-3-1-2-4-20(19)14-23(30)34;27-25(28,29)21-15-30-23(13-18-7-5-17(6-8-18)11-12-26-16-32)31-22(21)10-9-19-3-1-2-4-20(19)14-24(33)34;17-14-12(15(18,19)20)8-21-13(22-14)7-11-3-1-10(2-4-11)5-6-16-9-23;1-3-9-6-4-5-7-10(9)8-11(12)13-2;11-9-3-1-8(2-4-9)5-6-10-7-12;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;;;/h2-9,16-17H,10-15H2,1H3;2-9,16-17H,12-15H2,1H3;1-8,15-16H,9-14H2,(H2,30,34);1-8,15-16H,9-14H2,(H,33,34);1-4,8-9H,5-7H2;1,4-7H,8H2,2H3;1-4,7H,5-6,11H2;1H;6*1H4;;/q;;;;;;;;;;;;;;+1;-1
• InChIKey: PSASRQDGWNNBER-UHFFFAOYSA-N
• XLogP: 26.44
• TPSA: 442.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2919.22
LogP ≤ 5	26.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159743494?

The IUPAC name of CID 159743494 (CID 159743494) is not available.

What is the SMILES notation for CID 159743494?

The canonical SMILES for CID 159743494 is C.C.C.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(CC[B]C=O)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(CC[B]C=O)cc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(CC[B]C=O)cc2)ncc1C(F)(F)F.Nc1ccc(CC[B]C=O)cc1.O=C[B]CCc1ccc(Cc2ncc(C(F)(F)F)c(CCc3ccccc3CC(=O)O)n2)cc1.O=C[B]CCc1ccc(Cc2ncc(C(F)(F)F)c(Cl)n2)cc1.[H-].[K+].

What is the InChIKey of CID 159743494?

The InChIKey is PSASRQDGWNNBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BF3N2O3.C26H21BF3N2O3.C25H24BF3N3O2.C25H23BF3N2O3.C15H12BClF3N2O.C11H10O2.C9H11BNO.C5HCl2F3N2.6CH4.K.H/c2*1-35-25(34)15-21-5-3-2-4-20(21)10-11-23-22(26(28,29)30)16-31-24(32-23)14-19-8-6-18(7-9-19)12-13-27-17-33;27-25(28,29)21-15-31-24(13-18-7-5-17(6-8-18)11-12-26-16-33)32-22(21)10-9-19-3-1-2-4-20(19)14-23(30)34;27-25(28,29)21-15-30-23(13-18-7-5-17(6-8-18)11-12-26-16-32)31-22(21)10-9-19-3-1-2-4-20(19)14-24(33)34;17-14-12(15(18,19)20)8-21-13(22-14)7-11-3-1-10(2-4-11)5-6-16-9-23;1-3-9-6-4-5-7-10(9)8-11(12)13-2;11-9-3-1-8(2-4-9)5-6-10-7-12;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;;;/h2-9,16-17H,10-15H2,1H3;2-9,16-17H,12-15H2,1H3;1-8,15-16H,9-14H2,(H2,30,34);1-8,15-16H,9-14H2,(H,33,34);1-4,8-9H,5-7H2;1,4-7H,8H2,2H3;1-4,7H,5-6,11H2;1H;6*1H4;;/q;;;;;;;;;;;;;;+1;-1.

What are the key properties of CID 159743494?

CID 159743494 has a molecular weight of 2919.22 g/mol, XLogP of 26.44, 53 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159743494 is sourced from PubChem (CID 159743494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).