chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)

C63H105CrO12P3 — CID 173427631

IUPACchromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
SMILESCCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.[Cr+6]
InChIInChI=1S/3C21H37O4P.Cr/c3*1-8-9-10-11-12-16-15(14-26(23,24)25)13-17(20(2,3)4)19(22)18(16)21(5,6)7;/h3*13,22H,8-12,14H2,1-7H3,(H2,23,24,25);/q;;;+6/p-6
InChIKeyWYQNKOVOEXYNKK-UHFFFAOYSA-H
MW1199.44 g/mol
LogP13.57
Rot. Bonds21

About chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)

chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol) (PubChem CID 173427631) has the molecular formula C63H105CrO12P3 and a molecular weight of 1199.44 g/mol. Its IUPAC name is chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol).

Molecular Properties

Compound Namechromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
PubChem CID173427631
Molecular FormulaC63H105CrO12P3
Molecular Weight1199.44 g/mol
Exact Mass1198.62
IUPAC Namechromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
SMILESCCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.[Cr+6]
InChIInChI=1S/3C21H37O4P.Cr/c3*1-8-9-10-11-12-16-15(14-26(23,24)25)13-17(20(2,3)4)19(22)18(16)21(5,6)7;/h3*13,22H,8-12,14H2,1-7H3,(H2,23,24,25);/q;;;+6/p-6
InChIKeyWYQNKOVOEXYNKK-UHFFFAOYSA-H
XLogP13.57
TPSA250.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.44
LogP ≤ 513.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
CID 88782473
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
3-butyl-2,6-ditert-butyl-4-(5-butyldecan-5-yl)phenol
CID 57324525
tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate
CID 88767007
octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
CID 175327364
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol
CID 71488404
2,3-ditert-butyl-6-octylphenol
CID 101292747
3,5-ditert-butyl-2-hexadecylbenzoic acid
CID 151121985

Frequently Asked Questions

What is the IUPAC name of chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)?
The IUPAC name of chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol) (CID 173427631) is chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol).
What is the SMILES notation for chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)?
The canonical SMILES for chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol) is CCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.CCCCCCc1c(CP(=O)([O-])[O-])cc(C(C)(C)C)c(O)c1C(C)(C)C.[Cr+6].
What is the InChIKey of chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)?
The InChIKey is WYQNKOVOEXYNKK-UHFFFAOYSA-H. The full InChI is InChI=1S/3C21H37O4P.Cr/c3*1-8-9-10-11-12-16-15(14-26(23,24)25)13-17(20(2,3)4)19(22)18(16)21(5,6)7;/h3*13,22H,8-12,14H2,1-7H3,(H2,23,24,25);/q;;;+6/p-6.
What are the key properties of chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)?
chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol) has a molecular weight of 1199.44 g/mol, XLogP of 13.57, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol) is sourced from PubChem (CID 173427631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).