tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium

C78H167O15Ti5-5 — CID 160941880

IUPACtris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)CO.CC(C)CO.CC(C)CO.CC(C)O.CC(C)O.CC(C)O.CCCCO.CCCCO.CCCCO.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CC.[Ti].[Ti].[Ti].[Ti].[Ti]
InChIInChI=1S/3C6H6O.9C4H10O.3C3H8O.5C3H7.5Ti/c3*7-6-4-2-1-3-5-6;3*1-4(2,3)5;3*1-4(2)3-5;3*1-2-3-4-5;3*1-3(2)4;5*1-3-2;;;;;/h3*1-5,7H;3*5H,1-3H3;3*4-5H,3H2,1-2H3;3*5H,2-4H2,1H3;3*3-4H,1-2H3;5*1,3H2,2H3;;;;;/q;;;;;;;;;;;;;;;5*-1;;;;;
InChIKeyLHODFOIQZMOZJT-UHFFFAOYSA-N
MW1584.51 g/mol
LogP18.05
Rot. Bonds9

About tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium

tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium (PubChem CID 160941880) has the molecular formula C78H167O15Ti5-5 and a molecular weight of 1584.51 g/mol. Its IUPAC name is tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium.

Molecular Properties

Compound Nametris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium
PubChem CID160941880
Molecular FormulaC78H167O15Ti5-5
Molecular Weight1584.51 g/mol
Exact Mass1583.97
IUPAC Nametris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)CO.CC(C)CO.CC(C)CO.CC(C)O.CC(C)O.CC(C)O.CCCCO.CCCCO.CCCCO.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CC.[Ti].[Ti].[Ti].[Ti].[Ti]
InChIInChI=1S/3C6H6O.9C4H10O.3C3H8O.5C3H7.5Ti/c3*7-6-4-2-1-3-5-6;3*1-4(2,3)5;3*1-4(2)3-5;3*1-2-3-4-5;3*1-3(2)4;5*1-3-2;;;;;/h3*1-5,7H;3*5H,1-3H3;3*4-5H,3H2,1-2H3;3*5H,2-4H2,1H3;3*3-4H,1-2H3;5*1,3H2,2H3;;;;;/q;;;;;;;;;;;;;;;5*-1;;;;;
InChIKeyLHODFOIQZMOZJT-UHFFFAOYSA-N
XLogP18.05
TPSA303.45 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001584.51
LogP ≤ 518.05
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;phenol;titanium
CID 22238727
2-methylpropan-1-ol;phenol
CID 158335156
tris(butan-1-ol);2-methylpropan-2-ol;titanium
CID 87900186
butan-1-ol;ethanol;methanol;2-methylpropan-1-ol;propan-1-ol;propan-2-ol
CID 161315818
dodecane;phenol
CID 157210063
butan-1-ol;butan-2-ol;ethanol;2-methylpropan-2-ol;propan-1-ol;propan-2-ol
CID 162052968
tetrakis(nonane);phenol;zirconium(4+)
CID 88632131
tris(butan-1-ol);propane;titanium
CID 150243103
butan-1-ol;butan-2-ol;ethanol;2-methylpropan-2-ol
CID 173048495
butan-1-ol;(4-hydroxyphenyl)-phenylmethanone;titanium
CID 59487979
butan-1-amine;nickel;phenol
CID 174463369
phenol;tetrabutylphosphanium
CID 20524943

Frequently Asked Questions

What is the IUPAC name of tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium?
The IUPAC name of tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium (CID 160941880) is tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium.
What is the SMILES notation for tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium?
The canonical SMILES for tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium is CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)CO.CC(C)CO.CC(C)CO.CC(C)O.CC(C)O.CC(C)O.CCCCO.CCCCO.CCCCO.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CC.[Ti].[Ti].[Ti].[Ti].[Ti].
What is the InChIKey of tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium?
The InChIKey is LHODFOIQZMOZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6O.9C4H10O.3C3H8O.5C3H7.5Ti/c3*7-6-4-2-1-3-5-6;3*1-4(2,3)5;3*1-4(2)3-5;3*1-2-3-4-5;3*1-3(2)4;5*1-3-2;;;;;/h3*1-5,7H;3*5H,1-3H3;3*4-5H,3H2,1-2H3;3*5H,2-4H2,1H3;3*3-4H,1-2H3;5*1,3H2,2H3;;;;;/q;;;;;;;;;;;;;;;5*-1;;;;;.
What are the key properties of tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium?
tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium has a molecular weight of 1584.51 g/mol, XLogP of 18.05, 9 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butan-1-ol);tris(2-methylpropan-1-ol);tris(2-methylpropan-2-ol);phenol;propane;tris(propan-2-ol);titanium is sourced from PubChem (CID 160941880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).