tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel

C95H112Ni4O19-4 — CID 139261032

IUPACtetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel
SMILESCO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.[Ni].[Ni].[Ni].[Ni]
InChIInChI=1S/4C21H18O2.11CH4O.4Ni/c4*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21(22)23)17-12-8-15(2)9-13-17;11*1-2;;;;/h4*3-13H,1-2H3,(H,22,23);11*2H,1H3;;;;/p-4
InChIKeyJYHXNBHFJJZITC-UHFFFAOYSA-J
MW1792.69 g/mol
LogP11.69
Rot. Bonds12

About tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel

tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel (PubChem CID 139261032) has the molecular formula C95H112Ni4O19-4 and a molecular weight of 1792.69 g/mol. Its IUPAC name is tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel.

Molecular Properties

Compound Nametetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel
PubChem CID139261032
Molecular FormulaC95H112Ni4O19-4
Molecular Weight1792.69 g/mol
Exact Mass1788.52
IUPAC Nametetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel
SMILESCO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.[Ni].[Ni].[Ni].[Ni]
InChIInChI=1S/4C21H18O2.11CH4O.4Ni/c4*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21(22)23)17-12-8-15(2)9-13-17;11*1-2;;;;/h4*3-13H,1-2H3,(H,22,23);11*2H,1H3;;;;/p-4
InChIKeyJYHXNBHFJJZITC-UHFFFAOYSA-J
XLogP11.69
TPSA383.05 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001792.69
LogP ≤ 511.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel?
The IUPAC name of tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel (CID 139261032) is tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel.
What is the SMILES notation for tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel?
The canonical SMILES for tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel is CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2C(=O)[O-])cc1.[Ni].[Ni].[Ni].[Ni].
What is the InChIKey of tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel?
The InChIKey is JYHXNBHFJJZITC-UHFFFAOYSA-J. The full InChI is InChI=1S/4C21H18O2.11CH4O.4Ni/c4*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21(22)23)17-12-8-15(2)9-13-17;11*1-2;;;;/h4*3-13H,1-2H3,(H,22,23);11*2H,1H3;;;;/p-4.
What are the key properties of tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel?
tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel has a molecular weight of 1792.69 g/mol, XLogP of 11.69, 12 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel is sourced from PubChem (CID 139261032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).