chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol

C32H68Cl4N4Ni4O8-4 — CID 5242364

IUPACchloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol
SMILESCCO.CCO.CCO.CCO.Cl[Ni].Cl[Ni].Cl[Ni].Cl[Ni].OCC1=CC=CC[N-]1.OCC1CCCC[N-]1.OCC1CCCC[N-]1.OCC1CCCC[N-]1
InChIInChI=1S/3C6H12NO.C6H8NO.4C2H6O.4ClH.4Ni/c4*8-5-6-3-1-2-4-7-6;4*1-2-3;;;;;;;;/h3*6,8H,1-5H2;1-3,8H,4-5H2;4*3H,2H2,1H3;4*1H;;;;/q4*-1;;;;;;;;;4*+1/p-4
InChIKeyLVBGKFRZPIYYPR-UHFFFAOYSA-J
MW1013.50 g/mol
LogP6.26
Rot. Bonds4

About chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol

chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol (PubChem CID 5242364) has the molecular formula C32H68Cl4N4Ni4O8-4 and a molecular weight of 1013.50 g/mol. Its IUPAC name is chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol.

Molecular Properties

Compound Namechloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol
PubChem CID5242364
Molecular FormulaC32H68Cl4N4Ni4O8-4
Molecular Weight1013.50 g/mol
Exact Mass1008.12
IUPAC Namechloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol
SMILESCCO.CCO.CCO.CCO.Cl[Ni].Cl[Ni].Cl[Ni].Cl[Ni].OCC1=CC=CC[N-]1.OCC1CCCC[N-]1.OCC1CCCC[N-]1.OCC1CCCC[N-]1
InChIInChI=1S/3C6H12NO.C6H8NO.4C2H6O.4ClH.4Ni/c4*8-5-6-3-1-2-4-7-6;4*1-2-3;;;;;;;;/h3*6,8H,1-5H2;1-3,8H,4-5H2;4*3H,2H2,1H3;4*1H;;;;/q4*-1;;;;;;;;;4*+1/p-4
InChIKeyLVBGKFRZPIYYPR-UHFFFAOYSA-J
XLogP6.26
TPSA218.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.50
LogP ≤ 56.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol?
The IUPAC name of chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol (CID 5242364) is chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol.
What is the SMILES notation for chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol?
The canonical SMILES for chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol is CCO.CCO.CCO.CCO.Cl[Ni].Cl[Ni].Cl[Ni].Cl[Ni].OCC1=CC=CC[N-]1.OCC1CCCC[N-]1.OCC1CCCC[N-]1.OCC1CCCC[N-]1.
What is the InChIKey of chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol?
The InChIKey is LVBGKFRZPIYYPR-UHFFFAOYSA-J. The full InChI is InChI=1S/3C6H12NO.C6H8NO.4C2H6O.4ClH.4Ni/c4*8-5-6-3-1-2-4-7-6;4*1-2-3;;;;;;;;/h3*6,8H,1-5H2;1-3,8H,4-5H2;4*3H,2H2,1H3;4*1H;;;;/q4*-1;;;;;;;;;4*+1/p-4.
What are the key properties of chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol?
chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol has a molecular weight of 1013.50 g/mol, XLogP of 6.26, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloronickel;ethanol;tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol is sourced from PubChem (CID 5242364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).