CID 135534759

C₆₄H₈₀N₄Na₂Ni₂O₁₀-2 — CID 135534759

About CID 135534759

CID 135534759 (PubChem CID 135534759) has the molecular formula C₆₄H₈₀N₄Na₂Ni₂O₁₀-2 and a molecular weight of 1228.73 g/mol.

Molecular Properties

• Compound Name: CID 135534759
• PubChem CID: 135534759
• Molecular Formula: C₆₄H₈₀N₄Na₂Ni₂O₁₀-2
• Molecular Weight: 1228.73 g/mol
• Exact Mass: 1226.44
• IUPAC Name: —
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Oc1ccccc1/C=N/c1ccccc1[N-]C(c1ccccc1O)C([N-]c1ccccc1/N=C/c1ccccc1O)c1ccccc1O.[Na].[Na].[Ni].[Ni]
• InChI: InChI=1S/C40H32N4O4.6C4H8O.2Na.2Ni/c45-35-21-9-1-13-27(35)25-41-31-17-5-7-19-33(31)43-39(29-15-3-11-23-37(29)47)40(30-16-4-12-24-38(30)48)44-34-20-8-6-18-32(34)42-26-28-14-2-10-22-36(28)46;6*1-2-4-5-3-1;;;;/h1-26,39-40,47-48H,(H,41,45)(H,42,46);6*1-4H2;;;;/q-2
• InChIKey: CBORWPCJQKSDEQ-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 189.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.73
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 135534759?

The IUPAC name of CID 135534759 (CID 135534759) is not available.

What is the SMILES notation for CID 135534759?

The canonical SMILES for CID 135534759 is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Oc1ccccc1/C=N/c1ccccc1[N-]C(c1ccccc1O)C([N-]c1ccccc1/N=C/c1ccccc1O)c1ccccc1O.[Na].[Na].[Ni].[Ni].

What is the InChIKey of CID 135534759?

The InChIKey is CBORWPCJQKSDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N4O4.6C4H8O.2Na.2Ni/c45-35-21-9-1-13-27(35)25-41-31-17-5-7-19-33(31)43-39(29-15-3-11-23-37(29)47)40(30-16-4-12-24-38(30)48)44-34-20-8-6-18-32(34)42-26-28-14-2-10-22-36(28)46;6*1-2-4-5-3-1;;;;/h1-26,39-40,47-48H,(H,41,45)(H,42,46);6*1-4H2;;;;/q-2;;;;;;;;;;.

What are the key properties of CID 135534759?

CID 135534759 has a molecular weight of 1228.73 g/mol, XLogP of 14.22, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 135534759 is sourced from PubChem (CID 135534759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135534759 — identifiers, structure, computed properties (public domain)

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