tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)

C84H182O10P2Ti — CID 170850255

IUPACtetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)
SMILESCCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCC.CCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCC.CCCCCCCC[O-].CCCCCCCC[O-].CCCCCCCC[O-].CCCCCCCC[O-].[Ti+4]
InChIInChI=1S/2C26H57O3P.4C8H17O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-30(27,28,29)26-24-22-20-18-16-14-12-10-8-6-4-2;4*1-2-3-4-5-6-7-8-9;/h2*27-29H,3-26H2,1-2H3;4*2-8H2,1H3;/q;;4*-1;+4
InChIKeyBYKSSMLQYGVUOJ-UHFFFAOYSA-N
MW1462.18 g/mol
LogP24.59
Rot. Bonds72

About tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)

tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane) (PubChem CID 170850255) has the molecular formula C84H182O10P2Ti and a molecular weight of 1462.18 g/mol. Its IUPAC name is tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane).

Molecular Properties

Compound Nametetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)
PubChem CID170850255
Molecular FormulaC84H182O10P2Ti
Molecular Weight1462.18 g/mol
Exact Mass1461.27
IUPAC Nametetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)
SMILESCCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCC.CCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCC.CCCCCCCC[O-].CCCCCCCC[O-].CCCCCCCC[O-].CCCCCCCC[O-].[Ti+4]
InChIInChI=1S/2C26H57O3P.4C8H17O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-30(27,28,29)26-24-22-20-18-16-14-12-10-8-6-4-2;4*1-2-3-4-5-6-7-8-9;/h2*27-29H,3-26H2,1-2H3;4*2-8H2,1H3;/q;;4*-1;+4
InChIKeyBYKSSMLQYGVUOJ-UHFFFAOYSA-N
XLogP24.59
TPSA213.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds72
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.18
LogP ≤ 524.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

magnesium decan-1-olate
CID 3015949
barium(2+);bis(octadecan-1-olate)
CID 23324389
sodium octadecan-1-olate
CID 23689332
calcium bis(decan-1-olate)
CID 141290490
calcium bis(octan-1-olate)
CID 87749670
2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane
CID 174961029
magnesium;butan-1-olate;octan-1-olate
CID 24942472
magnesium;ethane;hexan-1-olate
CID 140967306
sodium;dibutyl(trihydroxy)-λ5-phosphane;hydride
CID 173127559
didodecyl hydrogen phosphite;didodecyl(trihydroxy)-λ5-phosphane
CID 159134854
decan-1-olate;bis(trimethylazanium);chloride
CID 141321168
trihydroxy-methyl-undecyl-λ5-phosphane
CID 87283197

Frequently Asked Questions

What is the IUPAC name of tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)?
The IUPAC name of tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane) (CID 170850255) is tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane).
What is the SMILES notation for tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)?
The canonical SMILES for tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane) is CCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCC.CCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCC.CCCCCCCC[O-].CCCCCCCC[O-].CCCCCCCC[O-].CCCCCCCC[O-].[Ti+4].
What is the InChIKey of tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)?
The InChIKey is BYKSSMLQYGVUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H57O3P.4C8H17O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-30(27,28,29)26-24-22-20-18-16-14-12-10-8-6-4-2;4*1-2-3-4-5-6-7-8-9;/h2*27-29H,3-26H2,1-2H3;4*2-8H2,1H3;/q;;4*-1;+4.
What are the key properties of tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)?
tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane) has a molecular weight of 1462.18 g/mol, XLogP of 24.59, 72 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane) is sourced from PubChem (CID 170850255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).