CID 160830950

C95H141Cl5F15N19O4 — CID 160830950

About CID 160830950

CID 160830950 (PubChem CID 160830950) has the molecular formula C95H141Cl5F15N19O4 and a molecular weight of 2114.77 g/mol.

Molecular Properties

• Compound Name: CID 160830950
• PubChem CID: 160830950
• Molecular Formula: C95H141Cl5F15N19O4
• Molecular Weight: 2114.77 g/mol
• Exact Mass: 2111.21
• IUPAC Name: —
• SMILES: 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(N=C(c3ccccc3)c3ccccc3)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/C24H23F3N4.C18H19F3N4O2.C13H11N.C11H13ClF3N3.C11H15F3N4.C7H5ClO2.C6H2Cl2F3N.C5H12N2.ClH.20H2/c1-30-12-14-31(15-13-30)22-17-20(24(25,26)27)16-21(28-22)29-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19;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;;;;;;;;;;;;;;;;;;;;;/h2-11,16-17H,12-15H2,1H3;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/i;;;;;;;;;19*1+1D;1+1
• InChIKey: PSIMYQFKSLVJDP-BIBVQRJKSA-N
• XLogP: 26.22
• TPSA: 232.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.77
LogP ≤ 5	26.22
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 160830950?

The IUPAC name of CID 160830950 (CID 160830950) is not available.

What is the SMILES notation for CID 160830950?

The canonical SMILES for CID 160830950 is 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(N=C(c3ccccc3)c3ccccc3)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 160830950?

The InChIKey is PSIMYQFKSLVJDP-BIBVQRJKSA-N. The full InChI is InChI=1S/C24H23F3N4.C18H19F3N4O2.C13H11N.C11H13ClF3N3.C11H15F3N4.C7H5ClO2.C6H2Cl2F3N.C5H12N2.ClH.20H2/c1-30-12-14-31(15-13-30)22-17-20(24(25,26)27)16-21(28-22)29-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19;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;;;;;;;;;;;;;;;;;;;;;/h2-11,16-17H,12-15H2,1H3;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/i;;;;;;;;;19*1+1D;1+1.

What are the key properties of CID 160830950?

CID 160830950 has a molecular weight of 2114.77 g/mol, XLogP of 26.22, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160830950 is sourced from PubChem (CID 160830950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).