CID 174353163

C52H56BF3N9O6 — CID 174353163

About CID 174353163

CID 174353163 (PubChem CID 174353163) has the molecular formula C52H56BF3N9O6 and a molecular weight of 970.88 g/mol.

Molecular Properties

• Compound Name: CID 174353163
• PubChem CID: 174353163
• Molecular Formula: C52H56BF3N9O6
• Molecular Weight: 970.88 g/mol
• Exact Mass: 970.44
• IUPAC Name: —
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)O[B]F)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(OC5CCN(CCn6cccc(CN7CCC(=O)NC7=O)c6=O)CC5)CC4)cc3)cc12
• InChI: InChI=1S/C52H56BF3N9O6/c1-32-41(26-37(54)27-44(32)60-49(67)40-11-10-36(25-43(40)55)52(2,3)71-53-56)47-42-28-45(59-48(42)58-31-57-47)34-8-6-33(7-9-34)29-63-20-14-39(15-21-63)70-38-12-18-62(19-13-38)23-24-64-17-4-5-35(50(64)68)30-65-22-16-46(66)61-51(65)69/h4-11,17,25-28,31,38-39H,12-16,18-24,29-30H2,1-3H3,(H,60,67)(H,57,58,59)(H,61,66,69)
• InChIKey: ZRTJECRWCFBRSM-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 167.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.88
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
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 174353163?

The IUPAC name of CID 174353163 (CID 174353163) is not available.

What is the SMILES notation for CID 174353163?

The canonical SMILES for CID 174353163 is Cc1c(NC(=O)c2ccc(C(C)(C)O[B]F)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC(OC5CCN(CCn6cccc(CN7CCC(=O)NC7=O)c6=O)CC5)CC4)cc3)cc12.

What is the InChIKey of CID 174353163?

The InChIKey is ZRTJECRWCFBRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56BF3N9O6/c1-32-41(26-37(54)27-44(32)60-49(67)40-11-10-36(25-43(40)55)52(2,3)71-53-56)47-42-28-45(59-48(42)58-31-57-47)34-8-6-33(7-9-34)29-63-20-14-39(15-21-63)70-38-12-18-62(19-13-38)23-24-64-17-4-5-35(50(64)68)30-65-22-16-46(66)61-51(65)69/h4-11,17,25-28,31,38-39H,12-16,18-24,29-30H2,1-3H3,(H,60,67)(H,57,58,59)(H,61,66,69).

What are the key properties of CID 174353163?

CID 174353163 has a molecular weight of 970.88 g/mol, XLogP of 7.64, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174353163 is sourced from PubChem (CID 174353163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).