CID 159297495

C90H123B2Br18ClF9N18NaO9P — CID 159297495

About CID 159297495

CID 159297495 (PubChem CID 159297495) has the molecular formula C90H123B2Br18ClF9N18NaO9P and a molecular weight of 3321.39 g/mol.

Molecular Properties

• Compound Name: CID 159297495
• PubChem CID: 159297495
• Molecular Formula: C90H123B2Br18ClF9N18NaO9P
• Molecular Weight: 3321.39 g/mol
• Exact Mass: 3302.44
• IUPAC Name: —
• SMILES: BrCc1cc(Br)ncc1Br.BrP(Br)Br.Brc1ccc(Br)nc1.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.CC(C)(C)OC(=O)NCc1cc(Br)ncc1Br.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.NCc1cc(Br)ncc1Br.O.O=Cc1cc(Br)ncc1Br.OCc1cc(Br)ncc1Br.[B].[CH3-].[Na+]
• InChI: InChI=1S/C16H16BrF3N4O2.C11H14BF3N2O2.C11H14Br2N2O2.C11H8BrF3N4.C6H4Br3N.C6H6Br2N2.C6H5Br2NO.C6H3Br2NO.C5H3Br2N.11CH4.CH3.B.Br3P.ClH.Na.H2O/c1-15(2,3)26-14(25)24-5-9-4-12(21-8-11(9)17)10-6-22-13(23-7-10)16(18,19)20;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-11(2,3)17-10(16)15-5-7-4-9(13)14-6-8(7)12;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;7-2-4-1-6(9)10-3-5(4)8;7-5-3-10-6(8)1-4(5)2-9;2*7-5-2-9-6(8)1-4(5)3-10;6-4-1-2-5(7)8-3-4;;;;;;;;;;;;;;1-4(2)3;;;/h4,6-8H,5H2,1-3H3,(H,24,25);5-6H,1-4H3;4,6H,5H2,1-3H3,(H,15,16);1,3-5H,2,16H2;1,3H,2H2;1,3H,2,9H2;1-2,10H,3H2;1-3H;1-3H;11*1H4;1H3;;;1H;;1H2/q;;;;;;;;;;;;;;;;;;;;-1;;;;+1
• InChIKey: MBVXGWLJKMMXDO-UHFFFAOYSA-N
• XLogP: 32.31
• TPSA: 396.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3321.39
LogP ≤ 5	32.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 159297495?

The IUPAC name of CID 159297495 (CID 159297495) is not available.

What is the SMILES notation for CID 159297495?

The canonical SMILES for CID 159297495 is BrCc1cc(Br)ncc1Br.BrP(Br)Br.Brc1ccc(Br)nc1.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.CC(C)(C)OC(=O)NCc1cc(Br)ncc1Br.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.NCc1cc(Br)ncc1Br.O.O=Cc1cc(Br)ncc1Br.OCc1cc(Br)ncc1Br.[B].[CH3-].[Na+].

What is the InChIKey of CID 159297495?

The InChIKey is MBVXGWLJKMMXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O2.C11H14BF3N2O2.C11H14Br2N2O2.C11H8BrF3N4.C6H4Br3N.C6H6Br2N2.C6H5Br2NO.C6H3Br2NO.C5H3Br2N.11CH4.CH3.B.Br3P.ClH.Na.H2O/c1-15(2,3)26-14(25)24-5-9-4-12(21-8-11(9)17)10-6-22-13(23-7-10)16(18,19)20;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-11(2,3)17-10(16)15-5-7-4-9(13)14-6-8(7)12;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;7-2-4-1-6(9)10-3-5(4)8;7-5-3-10-6(8)1-4(5)2-9;2*7-5-2-9-6(8)1-4(5)3-10;6-4-1-2-5(7)8-3-4;;;;;;;;;;;;;;1-4(2)3;;;/h4,6-8H,5H2,1-3H3,(H,24,25);5-6H,1-4H3;4,6H,5H2,1-3H3,(H,15,16);1,3-5H,2,16H2;1,3H,2H2;1,3H,2,9H2;1-2,10H,3H2;1-3H;1-3H;11*1H4;1H3;;;1H;;1H2/q;;;;;;;;;;;;;;;;;;;;-1;;;;+1;.

What are the key properties of CID 159297495?

CID 159297495 has a molecular weight of 3321.39 g/mol, XLogP of 32.31, 12 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159297495 is sourced from PubChem (CID 159297495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).