CID 161109183

C110H106BF12N12NaO10P — CID 161109183

About CID 161109183

CID 161109183 (PubChem CID 161109183) has the molecular formula C110H106BF12N12NaO10P and a molecular weight of 2048.88 g/mol.

Molecular Properties

• Compound Name: CID 161109183
• PubChem CID: 161109183
• Molecular Formula: C110H106BF12N12NaO10P
• Molecular Weight: 2048.88 g/mol
• Exact Mass: 2047.77
• IUPAC Name: —
• SMILES: CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
• InChI: InChI=1S/C36H30F3N3O.C28H20FN3O.C17H18F3N3O.C17H16F3N3O.C10H17F2O4P.C2H4O2.B.Na.H/c37-34-19-16-30(31(41-34)17-18-33(43)26-20-22-35(38,39)23-21-26)32-24-42(25-40-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;29-27-17-16-24(26(19-33)31-27)25-18-32(20-30-25)28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;/h1-19,24-26H,20-23H2;1-20H;1-2,8-10,12,14,24H,3-7H2;1-2,8-10,12H,3-7H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b18-17+
• InChIKey: QKTAQJFTBOEMRQ-GYWJLNJGSA-N
• XLogP: 21.10
• TPSA: 284.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.88
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161109183?

The IUPAC name of CID 161109183 (CID 161109183) is not available.

What is the SMILES notation for CID 161109183?

The canonical SMILES for CID 161109183 is CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+].

What is the InChIKey of CID 161109183?

The InChIKey is QKTAQJFTBOEMRQ-GYWJLNJGSA-N. The full InChI is InChI=1S/C36H30F3N3O.C28H20FN3O.C17H18F3N3O.C17H16F3N3O.C10H17F2O4P.C2H4O2.B.Na.H/c37-34-19-16-30(31(41-34)17-18-33(43)26-20-22-35(38,39)23-21-26)32-24-42(25-40-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;29-27-17-16-24(26(19-33)31-27)25-18-32(20-30-25)28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;/h1-19,24-26H,20-23H2;1-20H;1-2,8-10,12,14,24H,3-7H2;1-2,8-10,12H,3-7H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b18-17+;;;;;;;;.

What are the key properties of CID 161109183?

CID 161109183 has a molecular weight of 2048.88 g/mol, XLogP of 21.10, 25 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161109183 is sourced from PubChem (CID 161109183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).