CID 159551466

C108H128BBrF12IK2N8Na2O16 — CID 159551466

About CID 159551466

CID 159551466 (PubChem CID 159551466) has the molecular formula C108H128BBrF12IK2N8Na2O16 and a molecular weight of 2364.02 g/mol.

Molecular Properties

• Compound Name: CID 159551466
• PubChem CID: 159551466
• Molecular Formula: C108H128BBrF12IK2N8Na2O16
• Molecular Weight: 2364.02 g/mol
• Exact Mass: 2361.66
• IUPAC Name: —
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2.CC(C)(C)C1CCC2(CC1)NC(=O)C(c1cccc(C(F)(F)F)c1)N2.CI.COC(=O)c1ccc(C(=O)CBr)cc1.COC(=O)c1ccc(C(=O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(C(O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.O=CO[O-].[B].[H-].[H-].[H-].[K+].[K+].[Na+].[Na+]
• InChI: InChI=1S/C29H33F3N2O4.C29H31F3N2O4.C19H25F3N2O.C19H23F3N2O.C10H9BrO3.CH3I.CH2O3.B.2K.2Na.3H/c2*1-27(2,3)21-12-14-28(15-13-21)33-24(20-6-5-7-22(16-20)29(30,31)32)25(36)34(28)17-23(35)18-8-10-19(11-9-18)26(37)38-4;2*1-17(2,3)13-7-9-18(10-8-13)23-15(16(25)24-18)12-5-4-6-14(11-12)19(20,21)22;1-14-10(13)8-4-2-7(3-5-8)9(12)6-11;1-2;2-1-4-3;;;;;;;;/h5-11,16,21,23,35H,12-15,17H2,1-4H3;5-11,16,21H,12-15,17H2,1-4H3;4-6,11,13,15,23H,7-10H2,1-3H3,(H,24,25);4-6,11,13H,7-10H2,1-3H3,(H,24,25);2-5H,6H2,1H3;1H3;1,3H;;;;;;;;/q;;;;;;;;4*+1;3*-1/p-1
• InChIKey: SGHLZRDFEHRRJN-UHFFFAOYSA-M
• XLogP: 10.19
• TPSA: 330.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.02
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159551466?

The IUPAC name of CID 159551466 (CID 159551466) is not available.

What is the SMILES notation for CID 159551466?

The canonical SMILES for CID 159551466 is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2.CC(C)(C)C1CCC2(CC1)NC(=O)C(c1cccc(C(F)(F)F)c1)N2.CI.COC(=O)c1ccc(C(=O)CBr)cc1.COC(=O)c1ccc(C(=O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(C(O)CN2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.O=CO[O-].[B].[H-].[H-].[H-].[K+].[K+].[Na+].[Na+].

What is the InChIKey of CID 159551466?

The InChIKey is SGHLZRDFEHRRJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33F3N2O4.C29H31F3N2O4.C19H25F3N2O.C19H23F3N2O.C10H9BrO3.CH3I.CH2O3.B.2K.2Na.3H/c2*1-27(2,3)21-12-14-28(15-13-21)33-24(20-6-5-7-22(16-20)29(30,31)32)25(36)34(28)17-23(35)18-8-10-19(11-9-18)26(37)38-4;2*1-17(2,3)13-7-9-18(10-8-13)23-15(16(25)24-18)12-5-4-6-14(11-12)19(20,21)22;1-14-10(13)8-4-2-7(3-5-8)9(12)6-11;1-2;2-1-4-3;;;;;;;;/h5-11,16,21,23,35H,12-15,17H2,1-4H3;5-11,16,21H,12-15,17H2,1-4H3;4-6,11,13,15,23H,7-10H2,1-3H3,(H,24,25);4-6,11,13H,7-10H2,1-3H3,(H,24,25);2-5H,6H2,1H3;1H3;1,3H;;;;;;;;/q;;;;;;;;4*+1;3*-1/p-1.

What are the key properties of CID 159551466?

CID 159551466 has a molecular weight of 2364.02 g/mol, XLogP of 10.19, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159551466 is sourced from PubChem (CID 159551466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).