butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel

C34H60NiO11P2 — CID 173257232

IUPACbutan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
SMILESCC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CCCCO.[Ni]
InChIInChI=1S/2C15H25O5P.C4H10O.Ni/c2*1-14(2,3)11-7-10(9-20-21(17,18)19)8-12(13(11)16)15(4,5)6;1-2-3-4-5;/h2*7-8,16H,9H2,1-6H3,(H2,17,18,19);5H,2-4H2,1H3;
InChIKeyGQAPNEQANPXYQZ-UHFFFAOYSA-N
MW765.48 g/mol
LogP7.97
Rot. Bonds8

About butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel

butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel (PubChem CID 173257232) has the molecular formula C34H60NiO11P2 and a molecular weight of 765.48 g/mol. Its IUPAC name is butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel.

Molecular Properties

Compound Namebutan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
PubChem CID173257232
Molecular FormulaC34H60NiO11P2
Molecular Weight765.48 g/mol
Exact Mass764.30
IUPAC Namebutan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
SMILESCC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CCCCO.[Ni]
InChIInChI=1S/2C15H25O5P.C4H10O.Ni/c2*1-14(2,3)11-7-10(9-20-21(17,18)19)8-12(13(11)16)15(4,5)6;1-2-3-4-5;/h2*7-8,16H,9H2,1-6H3,(H2,17,18,19);5H,2-4H2,1H3;
InChIKeyGQAPNEQANPXYQZ-UHFFFAOYSA-N
XLogP7.97
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.48
LogP ≤ 57.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
4-butyl-2,6-ditert-butylphenol
CID 158079570
calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride
CID 174836796
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
CID 87459267
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
CID 87080795
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel
CID 158653418

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel?
The IUPAC name of butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel (CID 173257232) is butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel.
What is the SMILES notation for butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel?
The canonical SMILES for butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel is CC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CCCCO.[Ni].
What is the InChIKey of butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel?
The InChIKey is GQAPNEQANPXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H25O5P.C4H10O.Ni/c2*1-14(2,3)11-7-10(9-20-21(17,18)19)8-12(13(11)16)15(4,5)6;1-2-3-4-5;/h2*7-8,16H,9H2,1-6H3,(H2,17,18,19);5H,2-4H2,1H3;.
What are the key properties of butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel?
butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel has a molecular weight of 765.48 g/mol, XLogP of 7.97, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel is sourced from PubChem (CID 173257232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).