CID 157353725

C51H106O13Si7 — CID 157353725

About CID 157353725

CID 157353725 (PubChem CID 157353725) has the molecular formula C51H106O13Si7 and a molecular weight of 1128.02 g/mol.

Molecular Properties

• Compound Name: CID 157353725
• PubChem CID: 157353725
• Molecular Formula: C51H106O13Si7
• Molecular Weight: 1128.02 g/mol
• Exact Mass: 1126.63
• IUPAC Name: —
• SMILES: C.C.C.C.C#CC(=O)OCCC[Si](C)(C)O[Si](C)(O[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(=C)C)c1ccccc1.CC(=O)C(=O)OCCC[Si](C)(C)O.CO[Si](C)(C)C.CO[Si](C)(C)c1ccccc1.[2H][2H].[2H][2H]
• InChI: InChI=1S/C26H44O7Si4.C9H14OSi.C8H16O4Si.C4H12OSi.4CH4.2H2/c1-11-25(27)29-19-15-22-35(6,7)32-37(10,24-17-13-12-14-18-24)33-36(8,9)31-34(4,5)21-16-20-30-26(28)23(2)3;1-10-11(2,3)9-7-5-4-6-8-9;1-7(9)8(10)12-5-4-6-13(2,3)11;1-5-6(2,3)4;;;;;;/h1,12-14,17-18H,2,15-16,19-22H2,3-10H3;4-8H,1-3H3;11H,4-6H2,1-3H3;1-4H3;4*1H4;2*1H/i;;;;;;;;2*1+1D
• InChIKey: BHVGTVPLEXVFNJ-DXYDFCBFSA-N
• XLogP: 12.16
• TPSA: 162.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.02
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157353725?

The IUPAC name of CID 157353725 (CID 157353725) is not available.

What is the SMILES notation for CID 157353725?

The canonical SMILES for CID 157353725 is C.C.C.C.C#CC(=O)OCCC[Si](C)(C)O[Si](C)(O[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(=C)C)c1ccccc1.CC(=O)C(=O)OCCC[Si](C)(C)O.CO[Si](C)(C)C.CO[Si](C)(C)c1ccccc1.[2H][2H].[2H][2H].

What is the InChIKey of CID 157353725?

The InChIKey is BHVGTVPLEXVFNJ-DXYDFCBFSA-N. The full InChI is InChI=1S/C26H44O7Si4.C9H14OSi.C8H16O4Si.C4H12OSi.4CH4.2H2/c1-11-25(27)29-19-15-22-35(6,7)32-37(10,24-17-13-12-14-18-24)33-36(8,9)31-34(4,5)21-16-20-30-26(28)23(2)3;1-10-11(2,3)9-7-5-4-6-8-9;1-7(9)8(10)12-5-4-6-13(2,3)11;1-5-6(2,3)4;;;;;;/h1,12-14,17-18H,2,15-16,19-22H2,3-10H3;4-8H,1-3H3;11H,4-6H2,1-3H3;1-4H3;4*1H4;2*1H/i;;;;;;;;2*1+1D.

What are the key properties of CID 157353725?

CID 157353725 has a molecular weight of 1128.02 g/mol, XLogP of 12.16, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157353725 is sourced from PubChem (CID 157353725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).