ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)

C64H132O10P2Ti — CID 138401381

IUPACditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)
SMILESC=CC[O-].C=CC[O-].C=CC[O-].CC(C)[O-].CCCCCCCCCCCCCOP(O)[OH+]CCCCCCCCCCCCC.CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.[Ti+4]
InChIInChI=1S/C26H55O3P.C26H54O3P.C3H7O.3C3H5O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3(2)4;3*1-2-3-4;/h27H,3-26H2,1-2H3;3-26H2,1-2H3;3H,1-2H3;3*2H,1,3H2;/q;5*-1;+4/p+1
InChIKeyKZUYVBRTJJYXQU-UHFFFAOYSA-O
MW1171.56 g/mol
LogP16.95
Rot. Bonds55

About ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)

ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+) (PubChem CID 138401381) has the molecular formula C64H132O10P2Ti and a molecular weight of 1171.56 g/mol. Its IUPAC name is ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+).

Molecular Properties

Compound Nameditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)
PubChem CID138401381
Molecular FormulaC64H132O10P2Ti
Molecular Weight1171.56 g/mol
Exact Mass1170.88
IUPAC Nameditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)
SMILESC=CC[O-].C=CC[O-].C=CC[O-].CC(C)[O-].CCCCCCCCCCCCCOP(O)[OH+]CCCCCCCCCCCCC.CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.[Ti+4]
InChIInChI=1S/C26H55O3P.C26H54O3P.C3H7O.3C3H5O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3(2)4;3*1-2-3-4;/h27H,3-26H2,1-2H3;3-26H2,1-2H3;3H,1-2H3;3*2H,1,3H2;/q;5*-1;+4/p+1
InChIKeyKZUYVBRTJJYXQU-UHFFFAOYSA-O
XLogP16.95
TPSA176.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds55
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.56
LogP ≤ 516.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

didodecyl phosphite;[dodecoxy(hydroxy)phosphanyl]-dodecyloxidanium;tetrakis(propan-2-olate);titanium(4+)
CID 170844744
bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+)
CID 165361150
tetrakis(ditridecyl phosphite);titanium(4+)
CID 160640114
lithium dioctyl phosphite
CID 174541245
sodium didodecyl phosphite
CID 23710886
pentadecoxyphosphonamidous acid
CID 149252404
didecyl hydrogen phosphite
CID 14151265
disodium;hexyl phosphite
CID 139691830
azane;hexyl dihydrogen phosphite
CID 173357133
1-dodecoxydodecane;lanthanum(3+);tris(propan-2-olate)
CID 174830445
propyl tetradecyl hydrogen phosphite
CID 121403997
ethyl-hexoxy-dihydroxyphosphanium
CID 170563061

Frequently Asked Questions

What is the IUPAC name of ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)?
The IUPAC name of ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+) (CID 138401381) is ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+).
What is the SMILES notation for ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)?
The canonical SMILES for ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+) is C=CC[O-].C=CC[O-].C=CC[O-].CC(C)[O-].CCCCCCCCCCCCCOP(O)[OH+]CCCCCCCCCCCCC.CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.[Ti+4].
What is the InChIKey of ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)?
The InChIKey is KZUYVBRTJJYXQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H55O3P.C26H54O3P.C3H7O.3C3H5O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3(2)4;3*1-2-3-4;/h27H,3-26H2,1-2H3;3-26H2,1-2H3;3H,1-2H3;3*2H,1,3H2;/q;5*-1;+4/p+1.
What are the key properties of ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+)?
ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+) has a molecular weight of 1171.56 g/mol, XLogP of 16.95, 55 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecyl phosphite;[hydroxy(tridecoxy)phosphanyl]-tridecyloxidanium;propan-2-olate;tris(prop-2-en-1-olate);titanium(4+) is sourced from PubChem (CID 138401381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).