CID 158690275

C₅₂H₆₄BCl₂N₈O₈ — CID 158690275

About CID 158690275

CID 158690275 (PubChem CID 158690275) has the molecular formula C₅₂H₆₄BCl₂N₈O₈ and a molecular weight of 1010.85 g/mol.

Molecular Properties

• Compound Name: CID 158690275
• PubChem CID: 158690275
• Molecular Formula: C₅₂H₆₄BCl₂N₈O₈
• Molecular Weight: 1010.85 g/mol
• Exact Mass: 1009.43
• IUPAC Name: —
• SMILES: C.COC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1.Cc1cc(C(=O)O)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.[B]
• InChI: InChI=1S/C26H31ClN4O4.C25H29ClN4O4.CH4.B/c1-16-12-18(4-5-21(16)27)15-30-10-8-20(9-11-30)31-22(6-7-24(31)32)25(33)29-23-14-19(26(34)35-3)13-17(2)28-23;1-15-11-17(3-4-20(15)26)14-29-9-7-19(8-10-29)30-21(5-6-23(30)31)24(32)28-22-13-18(25(33)34)12-16(2)27-22;;/h4-5,12-14,20,22H,6-11,15H2,1-3H3,(H,28,29,33);3-4,11-13,19,21H,5-10,14H2,1-2H3,(H,33,34)(H,27,28,32);1H4;/t22-;21-;;/m11../s1
• InChIKey: RCDFKRMDVLAPCW-ISKCAHCWSA-N
• XLogP: 7.63
• TPSA: 194.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.85
LogP ≤ 5	7.63
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 158690275?

The IUPAC name of CID 158690275 (CID 158690275) is not available.

What is the SMILES notation for CID 158690275?

The canonical SMILES for CID 158690275 is C.COC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1.Cc1cc(C(=O)O)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1.[B].

What is the InChIKey of CID 158690275?

The InChIKey is RCDFKRMDVLAPCW-ISKCAHCWSA-N. The full InChI is InChI=1S/C26H31ClN4O4.C25H29ClN4O4.CH4.B/c1-16-12-18(4-5-21(16)27)15-30-10-8-20(9-11-30)31-22(6-7-24(31)32)25(33)29-23-14-19(26(34)35-3)13-17(2)28-23;1-15-11-17(3-4-20(15)26)14-29-9-7-19(8-10-29)30-21(5-6-23(30)31)24(32)28-22-13-18(25(33)34)12-16(2)27-22;;/h4-5,12-14,20,22H,6-11,15H2,1-3H3,(H,28,29,33);3-4,11-13,19,21H,5-10,14H2,1-2H3,(H,33,34)(H,27,28,32);1H4;/t22-;21-;;/m11../s1.

What are the key properties of CID 158690275?

CID 158690275 has a molecular weight of 1010.85 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158690275 is sourced from PubChem (CID 158690275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158690275 — identifiers, structure, computed properties (public domain)

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