CID 159942516

C90H139Cl5F15N19O4 — CID 159942516

About CID 159942516

CID 159942516 (PubChem CID 159942516) has the molecular formula C90H139Cl5F15N19O4 and a molecular weight of 2052.70 g/mol.

Molecular Properties

• Compound Name: CID 159942516
• PubChem CID: 159942516
• Molecular Formula: C90H139Cl5F15N19O4
• Molecular Weight: 2052.70 g/mol
• Exact Mass: 2049.19
• IUPAC Name: —
• SMILES: C/C(=N\c1cc(C(F)(F)F)cc(N2CCN(C)CC2)n1)c1ccccc1.CN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1.CN1CCN(c2cc(C(F)(F)F)cc(N)n2)CC1.CN1CCN(c2cc(C(F)(F)F)cc(NC(=O)Oc3ccccc3)n2)CC1.CN1CCNCC1.Cl.FC(F)(F)c1cc(Cl)nc(Cl)c1.O=C(Cl)Oc1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H]N=C(c1ccccc1)c1ccccc1.[H][2H]
• InChI: InChI=1S/C19H21F3N4.C18H19F3N4O2.C13H11N.C11H13ClF3N3.C11H15F3N4.C7H5ClO2.C6H2Cl2F3N.C5H12N2.ClH.20H2/c1-14(15-6-4-3-5-7-15)23-17-12-16(19(20,21)22)13-18(24-17)26-10-8-25(2)9-11-26;1-24-7-9-25(10-8-24)16-12-13(18(19,20)21)11-15(22-16)23-17(26)27-14-5-3-2-4-6-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-17-2-4-18(5-3-17)10-7-8(11(13,14)15)6-9(12)16-10;1-17-2-4-18(5-3-17)10-7-8(11(12,13)14)6-9(15)16-10;8-7(9)10-6-4-2-1-3-5-6;7-4-1-3(6(9,10)11)2-5(8)12-4;1-7-4-2-6-3-5-7;;;;;;;;;;;;;;;;;;;;;/h3-7,12-13H,8-11H2,1-2H3;2-6,11-12H,7-10H2,1H3,(H,22,23,26);1-10,14H;6-7H,2-5H2,1H3;6-7H,2-5H2,1H3,(H2,15,16);1-5H;1-2H;6H,2-5H2,1H3;21*1H/b23-14+;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;19*1+1D;1+1
• InChIKey: LGUUPWDVHJYNLB-ZENFJZRKSA-N
• XLogP: 25.19
• TPSA: 232.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.70
LogP ≤ 5	25.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159942516?

The IUPAC name of CID 159942516 (CID 159942516) is not available.

What is the SMILES notation for CID 159942516?

The canonical SMILES for CID 159942516 is C/C(=N\c1cc(C(F)(F)F)cc(N2CCN(C)CC2)n1)c1ccccc1.CN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1.CN1CCN(c2cc(C(F)(F)F)cc(N)n2)CC1.CN1CCN(c2cc(C(F)(F)F)cc(NC(=O)Oc3ccccc3)n2)CC1.CN1CCNCC1.Cl.FC(F)(F)c1cc(Cl)nc(Cl)c1.O=C(Cl)Oc1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H]N=C(c1ccccc1)c1ccccc1.[H][2H].

What is the InChIKey of CID 159942516?

The InChIKey is LGUUPWDVHJYNLB-ZENFJZRKSA-N. The full InChI is InChI=1S/C19H21F3N4.C18H19F3N4O2.C13H11N.C11H13ClF3N3.C11H15F3N4.C7H5ClO2.C6H2Cl2F3N.C5H12N2.ClH.20H2/c1-14(15-6-4-3-5-7-15)23-17-12-16(19(20,21)22)13-18(24-17)26-10-8-25(2)9-11-26;1-24-7-9-25(10-8-24)16-12-13(18(19,20)21)11-15(22-16)23-17(26)27-14-5-3-2-4-6-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-17-2-4-18(5-3-17)10-7-8(11(13,14)15)6-9(12)16-10;1-17-2-4-18(5-3-17)10-7-8(11(12,13)14)6-9(15)16-10;8-7(9)10-6-4-2-1-3-5-6;7-4-1-3(6(9,10)11)2-5(8)12-4;1-7-4-2-6-3-5-7;;;;;;;;;;;;;;;;;;;;;/h3-7,12-13H,8-11H2,1-2H3;2-6,11-12H,7-10H2,1H3,(H,22,23,26);1-10,14H;6-7H,2-5H2,1H3;6-7H,2-5H2,1H3,(H2,15,16);1-5H;1-2H;6H,2-5H2,1H3;21*1H/b23-14+;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;19*1+1D;1+1.

What are the key properties of CID 159942516?

CID 159942516 has a molecular weight of 2052.70 g/mol, XLogP of 25.19, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159942516 is sourced from PubChem (CID 159942516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).