CID 177347652

C37H41B2N11O3 — CID 177347652

About CID 177347652

CID 177347652 (PubChem CID 177347652) has the molecular formula C37H41B2N11O3 and a molecular weight of 709.43 g/mol.

Molecular Properties

• Compound Name: CID 177347652
• PubChem CID: 177347652
• Molecular Formula: C37H41B2N11O3
• Molecular Weight: 709.43 g/mol
• Exact Mass: 709.36
• IUPAC Name: —
• SMILES: [B]C([B])(c1cccc(C(=O)NC)n1)N1CC(n2ncc3c2C(C2CCCC2)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
• InChI: InChI=1S/C37H41B2N11O3/c1-40-35(52)26-12-7-13-28(44-26)37(38,39)49-18-22(19-49)50-33-24(17-42-50)23-10-6-11-25(32(23)48(3)31(33)20-8-4-5-9-20)43-27-16-29(45-34(51)21-14-15-21)46-47-30(27)36(53)41-2/h6-7,10-13,16-17,20-22,31H,4-5,8-9,14-15,18-19H2,1-3H3,(H,40,52)(H,41,53)(H2,43,45,46,51)
• InChIKey: PWPFLCLGZRLJDE-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 162.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.43
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 177347652?

The IUPAC name of CID 177347652 (CID 177347652) is not available.

What is the SMILES notation for CID 177347652?

The canonical SMILES for CID 177347652 is [B]C([B])(c1cccc(C(=O)NC)n1)N1CC(n2ncc3c2C(C2CCCC2)N(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1.

What is the InChIKey of CID 177347652?

The InChIKey is PWPFLCLGZRLJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41B2N11O3/c1-40-35(52)26-12-7-13-28(44-26)37(38,39)49-18-22(19-49)50-33-24(17-42-50)23-10-6-11-25(32(23)48(3)31(33)20-8-4-5-9-20)43-27-16-29(45-34(51)21-14-15-21)46-47-30(27)36(53)41-2/h6-7,10-13,16-17,20-22,31H,4-5,8-9,14-15,18-19H2,1-3H3,(H,40,52)(H,41,53)(H2,43,45,46,51).

What are the key properties of CID 177347652?

CID 177347652 has a molecular weight of 709.43 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177347652 is sourced from PubChem (CID 177347652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).