CID 159736143

C104H152B2Br2ClFN17O22SSi5 — CID 159736143

About CID 159736143

CID 159736143 (PubChem CID 159736143) has the molecular formula C104H152B2Br2ClFN17O22SSi5 and a molecular weight of 2401.84 g/mol.

Molecular Properties

• Compound Name: CID 159736143
• PubChem CID: 159736143
• Molecular Formula: C104H152B2Br2ClFN17O22SSi5
• Molecular Weight: 2401.84 g/mol
• Exact Mass: 2397.82
• IUPAC Name: —
• SMILES: COC(=O)c1cnc(C)[nH]1.COC(=O)c1nc(C)[nH]c1Br.COC(=O)c1nc(C)n(COCC[Si](C)(C)C)c1-c1ccccc1.COC(=O)c1nc(C)n(COCC[Si](C)(C)C)c1Br.C[Si](C)(C)CCOCCl.Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c(-c2ccccc2)n1COCC[Si](C)(C)C.Cc1nc(C(=O)O)c(-c2ccccc2)n1COCC[Si](C)(C)C.Cc1ncc(C(=O)O)[nH]1.OB(O)c1ccccc1.[2H]CF.[B]=NS
• InChI: InChI=1S/C27H34N4O4Si.C18H26N2O3Si.C17H24N2O3Si.C12H21BrN2O3Si.C6H7BO2.C6H7BrN2O2.C6H15ClOSi.C6H8N2O2.C5H6N2O2.CH3F.BHNS/c1-19-29-23(27(34)30-22(25(32)26(28)33)17-20-11-7-5-8-12-20)24(21-13-9-6-10-14-21)31(19)18-35-15-16-36(2,3)4;1-14-19-16(18(21)22-2)17(15-9-7-6-8-10-15)20(14)13-23-11-12-24(3,4)5;1-13-18-15(17(20)21)16(14-8-6-5-7-9-14)19(13)12-22-10-11-23(2,3)4;1-9-14-10(12(16)17-2)11(13)15(9)8-18-6-7-19(3,4)5;8-7(9)6-4-2-1-3-5-6;1-3-8-4(5(7)9-3)6(10)11-2;1-9(2,3)5-4-8-6-7;1-4-7-3-5(8-4)6(9)10-2;1-3-6-2-4(7-3)5(8)9;1-2;1-2-3/h5-14,22H,15-18H2,1-4H3,(H2,28,33)(H,30,34);6-10H,11-13H2,1-5H3;5-9H,10-12H2,1-4H3,(H,20,21);6-8H2,1-5H3;1-5,8-9H;1-2H3,(H,8,9);4-6H2,1-3H3;3H,1-2H3,(H,7,8);2H,1H3,(H,6,7)(H,8,9);1H3;3H/t22-;;;;;;;;;;/m0........../s1/i;;;;;;;;;1D
• InChIKey: JISSJRVFVXSNAX-CKAWIRSJSA-N
• XLogP: 19.31
• TPSA: 525.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2401.84
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159736143?

The IUPAC name of CID 159736143 (CID 159736143) is not available.

What is the SMILES notation for CID 159736143?

The canonical SMILES for CID 159736143 is COC(=O)c1cnc(C)[nH]1.COC(=O)c1nc(C)[nH]c1Br.COC(=O)c1nc(C)n(COCC[Si](C)(C)C)c1-c1ccccc1.COC(=O)c1nc(C)n(COCC[Si](C)(C)C)c1Br.C[Si](C)(C)CCOCCl.Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c(-c2ccccc2)n1COCC[Si](C)(C)C.Cc1nc(C(=O)O)c(-c2ccccc2)n1COCC[Si](C)(C)C.Cc1ncc(C(=O)O)[nH]1.OB(O)c1ccccc1.[2H]CF.[B]=NS.

What is the InChIKey of CID 159736143?

The InChIKey is JISSJRVFVXSNAX-CKAWIRSJSA-N. The full InChI is InChI=1S/C27H34N4O4Si.C18H26N2O3Si.C17H24N2O3Si.C12H21BrN2O3Si.C6H7BO2.C6H7BrN2O2.C6H15ClOSi.C6H8N2O2.C5H6N2O2.CH3F.BHNS/c1-19-29-23(27(34)30-22(25(32)26(28)33)17-20-11-7-5-8-12-20)24(21-13-9-6-10-14-21)31(19)18-35-15-16-36(2,3)4;1-14-19-16(18(21)22-2)17(15-9-7-6-8-10-15)20(14)13-23-11-12-24(3,4)5;1-13-18-15(17(20)21)16(14-8-6-5-7-9-14)19(13)12-22-10-11-23(2,3)4;1-9-14-10(12(16)17-2)11(13)15(9)8-18-6-7-19(3,4)5;8-7(9)6-4-2-1-3-5-6;1-3-8-4(5(7)9-3)6(10)11-2;1-9(2,3)5-4-8-6-7;1-4-7-3-5(8-4)6(9)10-2;1-3-6-2-4(7-3)5(8)9;1-2;1-2-3/h5-14,22H,15-18H2,1-4H3,(H2,28,33)(H,30,34);6-10H,11-13H2,1-5H3;5-9H,10-12H2,1-4H3,(H,20,21);6-8H2,1-5H3;1-5,8-9H;1-2H3,(H,8,9);4-6H2,1-3H3;3H,1-2H3,(H,7,8);2H,1H3,(H,6,7)(H,8,9);1H3;3H/t22-;;;;;;;;;;/m0........../s1/i;;;;;;;;;1D;.

What are the key properties of CID 159736143?

CID 159736143 has a molecular weight of 2401.84 g/mol, XLogP of 19.31, 40 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159736143 is sourced from PubChem (CID 159736143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).