CID 171516546

C48H54N6O6SSi — CID 171516546

About CID 171516546

CID 171516546 (PubChem CID 171516546) has the molecular formula C48H54N6O6SSi and a molecular weight of 871.15 g/mol.

Molecular Properties

• Compound Name: CID 171516546
• PubChem CID: 171516546
• Molecular Formula: C48H54N6O6SSi
• Molecular Weight: 871.15 g/mol
• Exact Mass: 870.36
• IUPAC Name: —
• SMILES: CCOC1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)C12C1[Si]C1C2C(=O)[C@H]1C[C@@H]1c1ccccn1
• InChI: InChI=1S/C48H54N6O6SSi/c1-7-53-36-17-16-27-21-30(36)32(39(53)28-13-11-19-50-38(28)26(3)58-6)23-47(4,5)25-60-45(56)34-15-12-20-54(52-34)46(57)48(42(59-8-2)44-51-35(27)24-61-44)37(41-43(48)62-41)40(55)31-22-29(31)33-14-9-10-18-49-33/h9-11,13-14,16-19,21,24,26,29,31,34,37,41-43,52H,7-8,12,15,20,22-23,25H2,1-6H3/t26-,29-,31-,34-,37?,41?,42?,43?,48?/m0/s1
• InChIKey: RSRZUDCYMNIYAC-ZWOXNJEYSA-N
• XLogP: 7.93
• TPSA: 137.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.15
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
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 171516546?

The IUPAC name of CID 171516546 (CID 171516546) is not available.

What is the SMILES notation for CID 171516546?

The canonical SMILES for CID 171516546 is CCOC1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)C12C1[Si]C1C2C(=O)[C@H]1C[C@@H]1c1ccccn1.

What is the InChIKey of CID 171516546?

The InChIKey is RSRZUDCYMNIYAC-ZWOXNJEYSA-N. The full InChI is InChI=1S/C48H54N6O6SSi/c1-7-53-36-17-16-27-21-30(36)32(39(53)28-13-11-19-50-38(28)26(3)58-6)23-47(4,5)25-60-45(56)34-15-12-20-54(52-34)46(57)48(42(59-8-2)44-51-35(27)24-61-44)37(41-43(48)62-41)40(55)31-22-29(31)33-14-9-10-18-49-33/h9-11,13-14,16-19,21,24,26,29,31,34,37,41-43,52H,7-8,12,15,20,22-23,25H2,1-6H3/t26-,29-,31-,34-,37?,41?,42?,43?,48?/m0/s1.

What are the key properties of CID 171516546?

CID 171516546 has a molecular weight of 871.15 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171516546 is sourced from PubChem (CID 171516546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).