nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid

C30H48NiO3P- — CID 157108010

IUPACnickel;nonylbenzene;(4-nonylphenyl)phosphonic acid
SMILESCCCCCCCCCc1cc[c-]cc1.CCCCCCCCCc1ccc(P(=O)(O)O)cc1.[Ni]
InChIInChI=1S/C15H25O3P.C15H23.Ni/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;/h10-13H,2-9H2,1H3,(H2,16,17,18);10-11,13-14H,2-7,9,12H2,1H3;/q;-1;
InChIKeyMBSKFXRARWJCMB-UHFFFAOYSA-N
MW546.38 g/mol
LogP8.56
Rot. Bonds17

About nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid

nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid (PubChem CID 157108010) has the molecular formula C30H48NiO3P- and a molecular weight of 546.38 g/mol. Its IUPAC name is nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid.

Molecular Properties

Compound Namenickel;nonylbenzene;(4-nonylphenyl)phosphonic acid
PubChem CID157108010
Molecular FormulaC30H48NiO3P-
Molecular Weight546.38 g/mol
Exact Mass545.27
IUPAC Namenickel;nonylbenzene;(4-nonylphenyl)phosphonic acid
SMILESCCCCCCCCCc1cc[c-]cc1.CCCCCCCCCc1ccc(P(=O)(O)O)cc1.[Ni]
InChIInChI=1S/C15H25O3P.C15H23.Ni/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;/h10-13H,2-9H2,1H3,(H2,16,17,18);10-11,13-14H,2-7,9,12H2,1H3;/q;-1;
InChIKeyMBSKFXRARWJCMB-UHFFFAOYSA-N
XLogP8.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-pentadecylphenyl)phosphonic acid
CID 68995736
nickel;nonylbenzene
CID 142762749
lithium dodecylbenzene
CID 134940671
zinc hexylbenzene
CID 156642936
zinc;decylbenzene;chloride
CID 162030336
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
tris(4-nonylphenol);phosphoric acid
CID 71361187
bromozinc(1+);1-heptyl-4-phenylbenzene
CID 146001623
1-diphenylphosphoryl-4-octylbenzene
CID 154968938
magnesium;butylbenzene;bromide
CID 54724510
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid?
The IUPAC name of nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid (CID 157108010) is nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid.
What is the SMILES notation for nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid?
The canonical SMILES for nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid is CCCCCCCCCc1cc[c-]cc1.CCCCCCCCCc1ccc(P(=O)(O)O)cc1.[Ni].
What is the InChIKey of nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid?
The InChIKey is MBSKFXRARWJCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O3P.C15H23.Ni/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18;1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;/h10-13H,2-9H2,1H3,(H2,16,17,18);10-11,13-14H,2-7,9,12H2,1H3;/q;-1;.
What are the key properties of nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid?
nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid has a molecular weight of 546.38 g/mol, XLogP of 8.56, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid is sourced from PubChem (CID 157108010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).