hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)

C54H90Cu6N12 — CID 139118751

IUPAChexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)
SMILESCC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]
InChIInChI=1S/6C9H15N2.6Cu/c6*1-6(2)8-5-9(7(3)4)11-10-8;;;;;;/h6*5-7H,1-4H3;;;;;;/q6*-1;6*+1
InChIKeyFSAKZXKGVHIRON-UHFFFAOYSA-N
MW1288.67 g/mol
LogP13.70
Rot. Bonds12

About hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)

hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide) (PubChem CID 139118751) has the molecular formula C54H90Cu6N12 and a molecular weight of 1288.67 g/mol. Its IUPAC name is hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide).

Molecular Properties

Compound Namehexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)
PubChem CID139118751
Molecular FormulaC54H90Cu6N12
Molecular Weight1288.67 g/mol
Exact Mass1284.32
IUPAC Namehexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)
SMILESCC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]
InChIInChI=1S/6C9H15N2.6Cu/c6*1-6(2)8-5-9(7(3)4)11-10-8;;;;;;/h6*5-7H,1-4H3;;;;;;/q6*-1;6*+1
InChIKeyFSAKZXKGVHIRON-UHFFFAOYSA-N
XLogP13.70
TPSA161.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.67
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)?
The IUPAC name of hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide) (CID 139118751) is hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide).
What is the SMILES notation for hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)?
The canonical SMILES for hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide) is CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.CC(C)c1cc(C(C)C)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].
What is the InChIKey of hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)?
The InChIKey is FSAKZXKGVHIRON-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H15N2.6Cu/c6*1-6(2)8-5-9(7(3)4)11-10-8;;;;;;/h6*5-7H,1-4H3;;;;;;/q6*-1;6*+1.
What are the key properties of hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide)?
hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide) has a molecular weight of 1288.67 g/mol, XLogP of 13.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(copper(1+));hexakis(3,5-di(propan-2-yl)pyrazol-1-ide) is sourced from PubChem (CID 139118751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).