CID 171516842

C46H64N8O5SSi2 — CID 171516842

About CID 171516842

CID 171516842 (PubChem CID 171516842) has the molecular formula C46H64N8O5SSi2 and a molecular weight of 897.31 g/mol.

Molecular Properties

• Compound Name: CID 171516842
• PubChem CID: 171516842
• Molecular Formula: C46H64N8O5SSi2
• Molecular Weight: 897.31 g/mol
• Exact Mass: 896.43
• IUPAC Name: —
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](CC[Si])OC)c2c3cc(ccc31)C1=CSC(C[Si](NC(=O)C3[C@@H](C)[C@H]3C)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)N1C
• InChI: InChI=1S/C46H64N8O5SSi2/c1-9-53-36-13-12-30-21-32(36)34(42(53)33-22-31(52-18-16-50(6)17-19-52)24-47-41(33)38(58-8)14-20-61)23-46(4,5)27-59-44(56)35-11-10-15-54(48-35)45(57)62(26-39-51(7)37(30)25-60-39)49-43(55)40-28(2)29(40)3/h12-13,21-22,24-25,28-29,35,38-40,48H,9-11,14-20,23,26-27H2,1-8H3,(H,49,55)/t28-,29+,35-,38-,39?,40?/m0/s1
• InChIKey: ZYNZCOFKUWKFOR-ZGHHPEQOSA-N
• XLogP: 6.25
• TPSA: 124.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.31
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 171516842?

The IUPAC name of CID 171516842 (CID 171516842) is not available.

What is the SMILES notation for CID 171516842?

The canonical SMILES for CID 171516842 is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](CC[Si])OC)c2c3cc(ccc31)C1=CSC(C[Si](NC(=O)C3[C@@H](C)[C@H]3C)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)N1C.

What is the InChIKey of CID 171516842?

The InChIKey is ZYNZCOFKUWKFOR-ZGHHPEQOSA-N. The full InChI is InChI=1S/C46H64N8O5SSi2/c1-9-53-36-13-12-30-21-32(36)34(42(53)33-22-31(52-18-16-50(6)17-19-52)24-47-41(33)38(58-8)14-20-61)23-46(4,5)27-59-44(56)35-11-10-15-54(48-35)45(57)62(26-39-51(7)37(30)25-60-39)49-43(55)40-28(2)29(40)3/h12-13,21-22,24-25,28-29,35,38-40,48H,9-11,14-20,23,26-27H2,1-8H3,(H,49,55)/t28-,29+,35-,38-,39?,40?/m0/s1.

What are the key properties of CID 171516842?

CID 171516842 has a molecular weight of 897.31 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171516842 is sourced from PubChem (CID 171516842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).