CID 178071009

C29H49BNO5Si — CID 178071009

About CID 178071009

CID 178071009 (PubChem CID 178071009) has the molecular formula C29H49BNO5Si and a molecular weight of 530.61 g/mol.

Molecular Properties

• Compound Name: CID 178071009
• PubChem CID: 178071009
• Molecular Formula: C29H49BNO5Si
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.35
• IUPAC Name: —
• SMILES: CC[Si](CC)C(C)c1ccc(C[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C29H49BNO5Si/c1-13-37(14-2)20(3)23-16-15-21(18-24(23)30-35-27(7,8)28(9,10)36-30)17-22-19-33-29(11,12)31(22)25(32)34-26(4,5)6/h15-16,18,20,22H,13-14,17,19H2,1-12H3/t20?,22-/m1/s1
• InChIKey: UJTYIRNKIZYVAE-LWMIZPGFSA-N
• XLogP: 6.08
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 178071009?

The IUPAC name of CID 178071009 (CID 178071009) is not available.

What is the SMILES notation for CID 178071009?

The canonical SMILES for CID 178071009 is CC[Si](CC)C(C)c1ccc(C[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of CID 178071009?

The InChIKey is UJTYIRNKIZYVAE-LWMIZPGFSA-N. The full InChI is InChI=1S/C29H49BNO5Si/c1-13-37(14-2)20(3)23-16-15-21(18-24(23)30-35-27(7,8)28(9,10)36-30)17-22-19-33-29(11,12)31(22)25(32)34-26(4,5)6/h15-16,18,20,22H,13-14,17,19H2,1-12H3/t20?,22-/m1/s1.

What are the key properties of CID 178071009?

CID 178071009 has a molecular weight of 530.61 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 178071009 is sourced from PubChem (CID 178071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).