CID 158897186

C57H116O12Si7 — CID 158897186

About CID 158897186

CID 158897186 (PubChem CID 158897186) has the molecular formula C57H116O12Si7 and a molecular weight of 1194.17 g/mol.

Molecular Properties

• Compound Name: CID 158897186
• PubChem CID: 158897186
• Molecular Formula: C57H116O12Si7
• Molecular Weight: 1194.17 g/mol
• Exact Mass: 1192.71
• IUPAC Name: —
• SMILES: C.C.C.C.C=C(C)C(=O)OCCC[Si](C)(C)O.C=C(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(O[Si](C)(C)CCCOC(=O)C(=C)C)c1ccccc1.C[Si]1(C)CCCCO1.C[Si]1(c2ccccc2)CCCCO1.[2H][2H].[2H][2H]
• InChI: InChI=1S/C27H48O7Si4.C11H16OSi.C9H18O3Si.C6H14OSi.4CH4.2H2/c1-23(2)26(28)30-19-15-21-35(5,6)32-37(9,10)34-38(11,25-17-13-12-14-18-25)33-36(7,8)22-16-20-31-27(29)24(3)4;1-13(10-6-5-9-12-13)11-7-3-2-4-8-11;1-8(2)9(10)12-6-5-7-13(3,4)11;1-8(2)6-4-3-5-7-8;;;;;;/h12-14,17-18H,1,3,15-16,19-22H2,2,4-11H3;2-4,7-8H,5-6,9-10H2,1H3;11H,1,5-7H2,2-4H3;3-6H2,1-2H3;4*1H4;2*1H/i;;;;;;;;2*1+1D
• InChIKey: JEZCIDFDWFXVTE-DXYDFCBFSA-N
• XLogP: 15.16
• TPSA: 145.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.17
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 158897186?

The IUPAC name of CID 158897186 (CID 158897186) is not available.

What is the SMILES notation for CID 158897186?

The canonical SMILES for CID 158897186 is C.C.C.C.C=C(C)C(=O)OCCC[Si](C)(C)O.C=C(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(O[Si](C)(C)CCCOC(=O)C(=C)C)c1ccccc1.C[Si]1(C)CCCCO1.C[Si]1(c2ccccc2)CCCCO1.[2H][2H].[2H][2H].

What is the InChIKey of CID 158897186?

The InChIKey is JEZCIDFDWFXVTE-DXYDFCBFSA-N. The full InChI is InChI=1S/C27H48O7Si4.C11H16OSi.C9H18O3Si.C6H14OSi.4CH4.2H2/c1-23(2)26(28)30-19-15-21-35(5,6)32-37(9,10)34-38(11,25-17-13-12-14-18-25)33-36(7,8)22-16-20-31-27(29)24(3)4;1-13(10-6-5-9-12-13)11-7-3-2-4-8-11;1-8(2)9(10)12-6-5-7-13(3,4)11;1-8(2)6-4-3-5-7-8;;;;;;/h12-14,17-18H,1,3,15-16,19-22H2,2,4-11H3;2-4,7-8H,5-6,9-10H2,1H3;11H,1,5-7H2,2-4H3;3-6H2,1-2H3;4*1H4;2*1H/i;;;;;;;;2*1+1D.

What are the key properties of CID 158897186?

CID 158897186 has a molecular weight of 1194.17 g/mol, XLogP of 15.16, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158897186 is sourced from PubChem (CID 158897186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).