CID 158775291

C43H69BN9O5SSi2 — CID 158775291

About CID 158775291

CID 158775291 (PubChem CID 158775291) has the molecular formula C43H69BN9O5SSi2 and a molecular weight of 891.13 g/mol.

Molecular Properties

• Compound Name: CID 158775291
• PubChem CID: 158775291
• Molecular Formula: C43H69BN9O5SSi2
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.48
• IUPAC Name: —
• SMILES: C[C@@]12CN(c3ncnc4c3ccn4COCC[Si](C)(C)C)CC[C@@H]1CN(S(=O)(=O)C[B]C=O)C2.C[C@]12CCC[C@H]1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C22H35BN5O4SSi.C21H34N4OSi/c1-22-12-26(7-5-18(22)11-28(13-22)33(30,31)15-23-14-29)20-19-6-8-27(21(19)25-16-24-20)17-32-9-10-34(2,3)4;1-21-9-5-6-17(21)7-10-24(14-21)19-18-8-11-25(20(18)23-15-22-19)16-26-12-13-27(2,3)4/h6,8,14,16,18H,5,7,9-13,15,17H2,1-4H3;8,11,15,17H,5-7,9-10,12-14,16H2,1-4H3/t18-,22+;17-,21+/m10/s1
• InChIKey: ADUOUBWRHBHUNR-PGZYVZDFSA-N
• XLogP: 6.83
• TPSA: 140.81 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158775291?

The IUPAC name of CID 158775291 (CID 158775291) is not available.

What is the SMILES notation for CID 158775291?

The canonical SMILES for CID 158775291 is C[C@@]12CN(c3ncnc4c3ccn4COCC[Si](C)(C)C)CC[C@@H]1CN(S(=O)(=O)C[B]C=O)C2.C[C@]12CCC[C@H]1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2.

What is the InChIKey of CID 158775291?

The InChIKey is ADUOUBWRHBHUNR-PGZYVZDFSA-N. The full InChI is InChI=1S/C22H35BN5O4SSi.C21H34N4OSi/c1-22-12-26(7-5-18(22)11-28(13-22)33(30,31)15-23-14-29)20-19-6-8-27(21(19)25-16-24-20)17-32-9-10-34(2,3)4;1-21-9-5-6-17(21)7-10-24(14-21)19-18-8-11-25(20(18)23-15-22-19)16-26-12-13-27(2,3)4/h6,8,14,16,18H,5,7,9-13,15,17H2,1-4H3;8,11,15,17H,5-7,9-10,12-14,16H2,1-4H3/t18-,22+;17-,21+/m10/s1.

What are the key properties of CID 158775291?

CID 158775291 has a molecular weight of 891.13 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158775291 is sourced from PubChem (CID 158775291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).