CID 170595722

C35H53BN6O9 — CID 170595722

About CID 170595722

CID 170595722 (PubChem CID 170595722) has the molecular formula C35H53BN6O9 and a molecular weight of 712.65 g/mol.

Molecular Properties

• Compound Name: CID 170595722
• PubChem CID: 170595722
• Molecular Formula: C35H53BN6O9
• Molecular Weight: 712.65 g/mol
• Exact Mass: 712.40
• IUPAC Name: —
• SMILES: [B]Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN2C(=O)C=CC2=O)cc1CCCC(C)OCCC(C)(C)OC
• InChI: InChI=1S/C35H53BN6O9/c1-24(51-19-15-35(2,3)49-4)7-5-8-25-21-27(11-10-26(25)22-36)40-33(47)28(9-6-16-38-34(37)48)41-30(44)23-39-29(43)14-18-50-20-17-42-31(45)12-13-32(42)46/h10-13,21,24,28H,5-9,14-20,22-23H2,1-4H3,(H,39,43)(H,40,47)(H,41,44)(H3,37,38,48)
• InChIKey: KKZHJDBYSLXQME-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 207.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.65
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 170595722?

The IUPAC name of CID 170595722 (CID 170595722) is not available.

What is the SMILES notation for CID 170595722?

The canonical SMILES for CID 170595722 is [B]Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN2C(=O)C=CC2=O)cc1CCCC(C)OCCC(C)(C)OC.

What is the InChIKey of CID 170595722?

The InChIKey is KKZHJDBYSLXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53BN6O9/c1-24(51-19-15-35(2,3)49-4)7-5-8-25-21-27(11-10-26(25)22-36)40-33(47)28(9-6-16-38-34(37)48)41-30(44)23-39-29(43)14-18-50-20-17-42-31(45)12-13-32(42)46/h10-13,21,24,28H,5-9,14-20,22-23H2,1-4H3,(H,39,43)(H,40,47)(H,41,44)(H3,37,38,48).

What are the key properties of CID 170595722?

CID 170595722 has a molecular weight of 712.65 g/mol, XLogP of 1.22, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170595722 is sourced from PubChem (CID 170595722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).