CID 135534759

C64H80N4Na2Ni2O10-2 — CID 135534759

IUPAC—
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Oc1ccccc1/C=N/c1ccccc1[N-]C(c1ccccc1O)C([N-]c1ccccc1/N=C/c1ccccc1O)c1ccccc1O.[Na].[Na].[Ni].[Ni]
InChIInChI=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;;;;;;;;;;
InChIKeyCBORWPCJQKSDEQ-UHFFFAOYSA-N
MW1228.73 g/mol
LogP14.22
Rot. Bonds11

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 NameCID 135534759
PubChem CID135534759
Molecular FormulaC64H80N4Na2Ni2O10-2
Molecular Weight1228.73 g/mol
Exact Mass1226.44
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Oc1ccccc1/C=N/c1ccccc1[N-]C(c1ccccc1O)C([N-]c1ccccc1/N=C/c1ccccc1O)c1ccccc1O.[Na].[Na].[Ni].[Ni]
InChIInChI=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;;;;;;;;;;
InChIKeyCBORWPCJQKSDEQ-UHFFFAOYSA-N
XLogP14.22
TPSA189.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.73
LogP ≤ 514.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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).