CID 161149621

C117H118BF20N12NaO10P — CID 161149621

About CID 161149621

CID 161149621 (PubChem CID 161149621) has the molecular formula C117H118BF20N12NaO10P and a molecular weight of 2297.04 g/mol.

Molecular Properties

• Compound Name: CID 161149621
• PubChem CID: 161149621
• Molecular Formula: C117H118BF20N12NaO10P
• Molecular Weight: 2297.04 g/mol
• Exact Mass: 2295.85
• IUPAC Name: —
• SMILES: C.C.C.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.C2H4O2.3CH4.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);3*1H4;;;/q;;;;;;;;;;+1;-1/b18-17+
• InChIKey: JKWIRCBNPMFSFP-OIJXNNNISA-N
• XLogP: 26.52
• TPSA: 284.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.04
LogP ≤ 5	26.52
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 161149621?

The IUPAC name of CID 161149621 (CID 161149621) is not available.

What is the SMILES notation for CID 161149621?

The canonical SMILES for CID 161149621 is C.C.C.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 161149621?

The InChIKey is JKWIRCBNPMFSFP-OIJXNNNISA-N. The full InChI is InChI=1S/C37H30F5N3O.C29H20F3N3O.C18H18F5N3O.C18H16F5N3O.C10H17F2O4P.C2H4O2.3CH4.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);3*1H4;;;/q;;;;;;;;;;+1;-1/b18-17+;;;;;;;;;;;.

What are the key properties of CID 161149621?

CID 161149621 has a molecular weight of 2297.04 g/mol, XLogP of 26.52, 25 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161149621 is sourced from PubChem (CID 161149621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).