CID 157383124

C102H150B2Cl11F6N15O21S — CID 157383124

About CID 157383124

CID 157383124 (PubChem CID 157383124) has the molecular formula C102H150B2Cl11F6N15O21S and a molecular weight of 2480.07 g/mol.

Molecular Properties

• Compound Name: CID 157383124
• PubChem CID: 157383124
• Molecular Formula: C102H150B2Cl11F6N15O21S
• Molecular Weight: 2480.07 g/mol
• Exact Mass: 2473.75
• IUPAC Name: —
• SMILES: C.C.C.C.C.C.C.C.C1CCOC1.CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(Cl)ncc1Cl)C(=O)OC(C)(C)C.CS(=O)(=O)OCc1cc(Cl)ncc1Cl.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.O=COc1cc(Cl)ncc1Cl.OCc1cc(Cl)ncc1Cl.[B]C
• InChI: InChI=1S/C21H24ClF3N4O4.C16H22Cl2N2O4.C11H17BN2O2.C11H8ClF3N4.C11H20O4.C7H7Cl2NO3S.C6H3Cl2NO2.C6H5Cl2NO.C4H8O.CH3B.8CH4.ClH/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(18)19-8-11(10)17;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;1-14(11,12)13-4-5-2-7(9)10-3-6(5)8;7-4-2-9-6(8)1-5(4)11-3-10;7-5-2-9-6(8)1-4(5)3-10;1-2-4-5-3-1;1-2;;;;;;;;;/h7-10H,11H2,1-6H3;7-8H,9H2,1-6H3;6-7H,1-5H3;1,3-5H,2,16H2;7H2,1-6H3;2-3H,4H2,1H3;1-3H;1-2,10H,3H2;1-4H2;1H3;8*1H4;1H
• InChIKey: SBTMJEBRCOSJFU-UHFFFAOYSA-N
• XLogP: 28.94
• TPSA: 462.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2480.07
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157383124?

The IUPAC name of CID 157383124 (CID 157383124) is not available.

What is the SMILES notation for CID 157383124?

The canonical SMILES for CID 157383124 is C.C.C.C.C.C.C.C.C1CCOC1.CC(C)(C)OC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(Cc1cc(Cl)ncc1Cl)C(=O)OC(C)(C)C.CS(=O)(=O)OCc1cc(Cl)ncc1Cl.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.O=COc1cc(Cl)ncc1Cl.OCc1cc(Cl)ncc1Cl.[B]C.

What is the InChIKey of CID 157383124?

The InChIKey is SBTMJEBRCOSJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O4.C16H22Cl2N2O4.C11H17BN2O2.C11H8ClF3N4.C11H20O4.C7H7Cl2NO3S.C6H3Cl2NO2.C6H5Cl2NO.C4H8O.CH3B.8CH4.ClH/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)9-10-7-12(18)19-8-11(10)17;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;1-14(11,12)13-4-5-2-7(9)10-3-6(5)8;7-4-2-9-6(8)1-5(4)11-3-10;7-5-2-9-6(8)1-4(5)3-10;1-2-4-5-3-1;1-2;;;;;;;;;/h7-10H,11H2,1-6H3;7-8H,9H2,1-6H3;6-7H,1-5H3;1,3-5H,2,16H2;7H2,1-6H3;2-3H,4H2,1H3;1-3H;1-2,10H,3H2;1-4H2;1H3;8*1H4;1H.

What are the key properties of CID 157383124?

CID 157383124 has a molecular weight of 2480.07 g/mol, XLogP of 28.94, 16 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157383124 is sourced from PubChem (CID 157383124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).