bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel

C38H66NiO8P2 — CID 88782473

IUPACbis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
SMILESCCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.[Ni]
InChIInChI=1S/2C19H33O4P.Ni/c2*1-8-9-10-14-13(12-24(21,22)23)11-15(18(2,3)4)17(20)16(14)19(5,6)7;/h2*11,20H,8-10,12H2,1-7H3,(H2,21,22,23);
InChIKeyYZNOYDRBZKEORA-UHFFFAOYSA-N
MW771.58 g/mol
LogP10.01
Rot. Bonds10

About bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel

bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel (PubChem CID 88782473) has the molecular formula C38H66NiO8P2 and a molecular weight of 771.58 g/mol. Its IUPAC name is bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel.

Molecular Properties

Compound Namebis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
PubChem CID88782473
Molecular FormulaC38H66NiO8P2
Molecular Weight771.58 g/mol
Exact Mass770.36
IUPAC Namebis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
SMILESCCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.[Ni]
InChIInChI=1S/2C19H33O4P.Ni/c2*1-8-9-10-14-13(12-24(21,22)23)11-15(18(2,3)4)17(20)16(14)19(5,6)7;/h2*11,20H,8-10,12H2,1-7H3,(H2,21,22,23);
InChIKeyYZNOYDRBZKEORA-UHFFFAOYSA-N
XLogP10.01
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.58
LogP ≤ 510.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
CID 173427631
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
CID 22101595
3-butyl-2,6-ditert-butyl-4-(5-butyldecan-5-yl)phenol
CID 57324525
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
CID 88752116
4-butyl-2,6-ditert-butylphenol
CID 158079570
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol
CID 71488404

Frequently Asked Questions

What is the IUPAC name of bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel?
The IUPAC name of bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel (CID 88782473) is bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel.
What is the SMILES notation for bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel?
The canonical SMILES for bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel is CCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.[Ni].
What is the InChIKey of bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel?
The InChIKey is YZNOYDRBZKEORA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H33O4P.Ni/c2*1-8-9-10-14-13(12-24(21,22)23)11-15(18(2,3)4)17(20)16(14)19(5,6)7;/h2*11,20H,8-10,12H2,1-7H3,(H2,21,22,23);.
What are the key properties of bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel?
bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel has a molecular weight of 771.58 g/mol, XLogP of 10.01, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel is sourced from PubChem (CID 88782473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).