CID 160513749

C95H108BClF3N15NaO13 — CID 160513749

About CID 160513749

CID 160513749 (PubChem CID 160513749) has the molecular formula C95H108BClF3N15NaO13 and a molecular weight of 1794.25 g/mol.

Molecular Properties

• Compound Name: CID 160513749
• PubChem CID: 160513749
• Molecular Formula: C95H108BClF3N15NaO13
• Molecular Weight: 1794.25 g/mol
• Exact Mass: 1792.79
• IUPAC Name: —
• SMILES: C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1cc(C(=O)Nc2cc(F)cc(C(O)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(F)cc(C(O)c3ccccc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.NCCNCCN.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(F)cc(C(=O)c3ccccc3)c2)c1.[H-].[Na+]
• InChI: InChI=1S/C30H31FN4O4.C25H17FN4O2.C25H23FN4O2.C10H18O5.C4H13N3.CH4.B.ClH.Na.H/c1-19-13-26(35(34-19)25-12-8-9-20(14-25)18-32-29(38)39-30(2,3)4)28(37)33-24-16-22(15-23(31)17-24)27(36)21-10-6-5-7-11-21;1-16-11-23(30(29-16)22-10-6-9-20(15-22)27-2)25(32)28-21-13-18(12-19(26)14-21)24(31)17-7-4-3-5-8-17;1-16-10-23(30(29-16)22-9-5-6-17(11-22)15-27)25(32)28-21-13-19(12-20(26)14-21)24(31)18-7-3-2-4-8-18;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;5-1-3-7-4-2-6;;;;;/h5-17,27,36H,18H2,1-4H3,(H,32,38)(H,33,37);3-15H,1H3,(H,28,32);2-14,24,31H,15,27H2,1H3,(H,28,32);1-6H3;7H,1-6H2;1H4;;1H;;/q;;;;;;;;+1;-1
• InChIKey: OBPDXIQCTFNQHG-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 392.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.25
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160513749?

The IUPAC name of CID 160513749 (CID 160513749) is not available.

What is the SMILES notation for CID 160513749?

The canonical SMILES for CID 160513749 is C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1cc(C(=O)Nc2cc(F)cc(C(O)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(F)cc(C(O)c3ccccc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.NCCNCCN.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(F)cc(C(=O)c3ccccc3)c2)c1.[H-].[Na+].

What is the InChIKey of CID 160513749?

The InChIKey is OBPDXIQCTFNQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4.C25H17FN4O2.C25H23FN4O2.C10H18O5.C4H13N3.CH4.B.ClH.Na.H/c1-19-13-26(35(34-19)25-12-8-9-20(14-25)18-32-29(38)39-30(2,3)4)28(37)33-24-16-22(15-23(31)17-24)27(36)21-10-6-5-7-11-21;1-16-11-23(30(29-16)22-10-6-9-20(15-22)27-2)25(32)28-21-13-18(12-19(26)14-21)24(31)17-7-4-3-5-8-17;1-16-10-23(30(29-16)22-9-5-6-17(11-22)15-27)25(32)28-21-13-19(12-20(26)14-21)24(31)18-7-3-2-4-8-18;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;5-1-3-7-4-2-6;;;;;/h5-17,27,36H,18H2,1-4H3,(H,32,38)(H,33,37);3-15H,1H3,(H,28,32);2-14,24,31H,15,27H2,1H3,(H,28,32);1-6H3;7H,1-6H2;1H4;;1H;;/q;;;;;;;;+1;-1.

What are the key properties of CID 160513749?

CID 160513749 has a molecular weight of 1794.25 g/mol, XLogP of 14.31, 22 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160513749 is sourced from PubChem (CID 160513749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).