CID 166107329

C36H42BN8O4 — CID 166107329

About CID 166107329

CID 166107329 (PubChem CID 166107329) has the molecular formula C36H42BN8O4 and a molecular weight of 661.60 g/mol.

Molecular Properties

• Compound Name: CID 166107329
• PubChem CID: 166107329
• Molecular Formula: C36H42BN8O4
• Molecular Weight: 661.60 g/mol
• Exact Mass: 661.34
• IUPAC Name: —
• SMILES: Cn1cc(-c2ccnc3c2CO[B]CCN3C(=O)c2cc3c([nH]2)CC(C)(C)C3)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
• InChI: InChI=1S/C36H42BN8O4/c1-36(2)16-23-14-30(40-31(23)17-36)35(47)45-9-7-37-49-22-28-27(6-8-38-33(28)45)24-15-29(34(46)42(3)19-24)41-32-5-4-25(18-39-32)43-10-12-44(13-11-43)26-20-48-21-26/h4-6,8,14-15,18-19,26,40H,7,9-13,16-17,20-22H2,1-3H3,(H,39,41)
• InChIKey: MNPZOTFSLAXDPI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 120.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 166107329?

The IUPAC name of CID 166107329 (CID 166107329) is not available.

What is the SMILES notation for CID 166107329?

The canonical SMILES for CID 166107329 is Cn1cc(-c2ccnc3c2CO[B]CCN3C(=O)c2cc3c([nH]2)CC(C)(C)C3)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O.

What is the InChIKey of CID 166107329?

The InChIKey is MNPZOTFSLAXDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42BN8O4/c1-36(2)16-23-14-30(40-31(23)17-36)35(47)45-9-7-37-49-22-28-27(6-8-38-33(28)45)24-15-29(34(46)42(3)19-24)41-32-5-4-25(18-39-32)43-10-12-44(13-11-43)26-20-48-21-26/h4-6,8,14-15,18-19,26,40H,7,9-13,16-17,20-22H2,1-3H3,(H,39,41).

What are the key properties of CID 166107329?

CID 166107329 has a molecular weight of 661.60 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166107329 is sourced from PubChem (CID 166107329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).