CID 162069701

C114H106BF20N12NaO10P — CID 162069701

About CID 162069701

CID 162069701 (PubChem CID 162069701) has the molecular formula C114H106BF20N12NaO10P and a molecular weight of 2248.91 g/mol.

Molecular Properties

• Compound Name: CID 162069701
• PubChem CID: 162069701
• Molecular Formula: C114H106BF20N12NaO10P
• Molecular Weight: 2248.91 g/mol
• Exact Mass: 2247.76
• IUPAC Name: —
• SMILES: CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(C(F)(F)F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(C(F)(F)F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
• InChI: InChI=1S/C37H30F5N3O.C29H20F3N3O.C18H18F5N3O.C18H16F5N3O.C10H17F2O4P.C2H4O2.B.Na.H/c38-35(39)22-20-26(21-23-35)33(46)18-17-31-30(16-19-34(44-31)37(40,41)42)32-24-45(25-43-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;30-29(31,32)27-17-16-24(26(19-36)34-27)25-18-35(20-33-25)28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*19-17(20)5-3-10(4-6-17)14(27)7-12-16-11(13-8-24-9-26(12)13)1-2-15(25-16)18(21,22)23;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;1-2,8-10,12,14,27H,3-7H2;1-2,8-10,12H,3-7H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b18-17+
• InChIKey: WPOUZSDBICBYSR-GYWJLNJGSA-N
• XLogP: 24.62
• TPSA: 284.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.91
LogP ≤ 5	24.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162069701?

The IUPAC name of CID 162069701 (CID 162069701) is not available.

What is the SMILES notation for CID 162069701?

The canonical SMILES for CID 162069701 is CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(C(F)(F)F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(C(F)(F)F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2nc(C(F)(F)F)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+].

What is the InChIKey of CID 162069701?

The InChIKey is WPOUZSDBICBYSR-GYWJLNJGSA-N. The full InChI is InChI=1S/C37H30F5N3O.C29H20F3N3O.C18H18F5N3O.C18H16F5N3O.C10H17F2O4P.C2H4O2.B.Na.H/c38-35(39)22-20-26(21-23-35)33(46)18-17-31-30(16-19-34(44-31)37(40,41)42)32-24-45(25-43-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;30-29(31,32)27-17-16-24(26(19-36)34-27)25-18-35(20-33-25)28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*19-17(20)5-3-10(4-6-17)14(27)7-12-16-11(13-8-24-9-26(12)13)1-2-15(25-16)18(21,22)23;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;1-2,8-10,12,14,27H,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 162069701?

CID 162069701 has a molecular weight of 2248.91 g/mol, XLogP of 24.62, 25 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162069701 is sourced from PubChem (CID 162069701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).