CID 58808012

C64H68O17Si10 — CID 58808012

About CID 58808012

CID 58808012 (PubChem CID 58808012) has the molecular formula C64H68O17Si10 and a molecular weight of 1390.09 g/mol.

Molecular Properties

• Compound Name: CID 58808012
• PubChem CID: 58808012
• Molecular Formula: C64H68O17Si10
• Molecular Weight: 1390.09 g/mol
• Exact Mass: 1388.21
• IUPAC Name: —
• SMILES: C=C(C)C(=O)OCCC[Si]1(C)O[Si](c2ccccc2)O[Si]2(c3ccccc3)O[Si]3(c4ccccc4)O[Si](c4ccccc4)O[Si]4(c5ccccc5)O[Si](c5ccccc5)(O1)O[Si](c1ccccc1)(O2)O[Si](c1ccccc1)(O[Si](C)(CCCOC(=O)C(=C)C)O3)O4
• InChI: InChI=1S/C64H68O17Si10/c1-53(2)63(65)67-49-31-51-84(5)69-82(55-33-15-7-16-34-55)70-87(58-39-21-10-22-40-58)76-86(57-37-19-9-20-38-57)71-83(56-35-17-8-18-36-56)72-88(59-41-23-11-24-42-59)77-89(73-84,60-43-25-12-26-44-60)80-91(79-87,62-47-29-14-30-48-62)81-90(78-88,61-45-27-13-28-46-61)75-85(6,74-86)52-32-50-68-64(66)54(3)4/h7-30,33-48H,1,3,31-32,49-52H2,2,4-6H3
• InChIKey: JHGKMYCVPOKGMN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 172.59 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.09
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 58808012?

The IUPAC name of CID 58808012 (CID 58808012) is not available.

What is the SMILES notation for CID 58808012?

The canonical SMILES for CID 58808012 is C=C(C)C(=O)OCCC[Si]1(C)O[Si](c2ccccc2)O[Si]2(c3ccccc3)O[Si]3(c4ccccc4)O[Si](c4ccccc4)O[Si]4(c5ccccc5)O[Si](c5ccccc5)(O1)O[Si](c1ccccc1)(O2)O[Si](c1ccccc1)(O[Si](C)(CCCOC(=O)C(=C)C)O3)O4.

What is the InChIKey of CID 58808012?

The InChIKey is JHGKMYCVPOKGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68O17Si10/c1-53(2)63(65)67-49-31-51-84(5)69-82(55-33-15-7-16-34-55)70-87(58-39-21-10-22-40-58)76-86(57-37-19-9-20-38-57)71-83(56-35-17-8-18-36-56)72-88(59-41-23-11-24-42-59)77-89(73-84,60-43-25-12-26-44-60)80-91(79-87,62-47-29-14-30-48-62)81-90(78-88,61-45-27-13-28-46-61)75-85(6,74-86)52-32-50-68-64(66)54(3)4/h7-30,33-48H,1,3,31-32,49-52H2,2,4-6H3.

What are the key properties of CID 58808012?

CID 58808012 has a molecular weight of 1390.09 g/mol, XLogP of 6.29, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58808012 is sourced from PubChem (CID 58808012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).