CID 166549714

C36H37FN7O9SSi — CID 166549714

About CID 166549714

CID 166549714 (PubChem CID 166549714) has the molecular formula C36H37FN7O9SSi and a molecular weight of 790.88 g/mol.

Molecular Properties

• Compound Name: CID 166549714
• PubChem CID: 166549714
• Molecular Formula: C36H37FN7O9SSi
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.21
• IUPAC Name: —
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(O)(CC(=O)N4CC[C@@]([Si])(c5ccc6cc(O)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)C4)CC3)cc21
• InChI: InChI=1S/C36H37FN7O9SSi/c1-40-26-16-22(4-5-24(26)44(34(40)50)25-6-7-28(46)38-33(25)49)41-11-8-35(51,9-12-41)17-30(48)42-13-10-36(55,19-42)21-3-2-20-14-27(45)32(31(37)23(20)15-21)43-18-29(47)39-54(43,52)53/h2-5,14-16,25,45,51H,6-13,17-19H2,1H3,(H,39,47)(H,38,46,49)/t25?,36-/m0/s1
• InChIKey: YICPMJOQIMCCAH-ALHVMVMPSA-N
• XLogP: 0.51
• TPSA: 203.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 166549714?

The IUPAC name of CID 166549714 (CID 166549714) is not available.

What is the SMILES notation for CID 166549714?

The canonical SMILES for CID 166549714 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(O)(CC(=O)N4CC[C@@]([Si])(c5ccc6cc(O)c(N7CC(=O)NS7(=O)=O)c(F)c6c5)C4)CC3)cc21.

What is the InChIKey of CID 166549714?

The InChIKey is YICPMJOQIMCCAH-ALHVMVMPSA-N. The full InChI is InChI=1S/C36H37FN7O9SSi/c1-40-26-16-22(4-5-24(26)44(34(40)50)25-6-7-28(46)38-33(25)49)41-11-8-35(51,9-12-41)17-30(48)42-13-10-36(55,19-42)21-3-2-20-14-27(45)32(31(37)23(20)15-21)43-18-29(47)39-54(43,52)53/h2-5,14-16,25,45,51H,6-13,17-19H2,1H3,(H,39,47)(H,38,46,49)/t25?,36-/m0/s1.

What are the key properties of CID 166549714?

CID 166549714 has a molecular weight of 790.88 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166549714 is sourced from PubChem (CID 166549714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).