tris(butan-1-ol);ethanol;titanium;bromide;chloride

C18H48BrClO6Ti2-2 — CID 161491945

IUPACtris(butan-1-ol);ethanol;titanium;bromide;chloride
SMILESCCCCO.CCCCO.CCCCO.CCO.CCO.CCO.[Br-].[Cl-].[Ti].[Ti]
InChIInChI=1S/3C4H10O.3C2H6O.BrH.ClH.2Ti/c3*1-2-3-4-5;3*1-2-3;;;;/h3*5H,2-4H2,1H3;3*3H,2H2,1H3;2*1H;;/p-2
InChIKeyVSJZFYVMTFZJHD-UHFFFAOYSA-L
MW571.67 g/mol
LogP-3.66
Rot. Bonds6

About tris(butan-1-ol);ethanol;titanium;bromide;chloride

tris(butan-1-ol);ethanol;titanium;bromide;chloride (PubChem CID 161491945) has the molecular formula C18H48BrClO6Ti2-2 and a molecular weight of 571.67 g/mol. Its IUPAC name is tris(butan-1-ol);ethanol;titanium;bromide;chloride.

Molecular Properties

Compound Nametris(butan-1-ol);ethanol;titanium;bromide;chloride
PubChem CID161491945
Molecular FormulaC18H48BrClO6Ti2-2
Molecular Weight571.67 g/mol
Exact Mass570.13
IUPAC Nametris(butan-1-ol);ethanol;titanium;bromide;chloride
SMILESCCCCO.CCCCO.CCCCO.CCO.CCO.CCO.[Br-].[Cl-].[Ti].[Ti]
InChIInChI=1S/3C4H10O.3C2H6O.BrH.ClH.2Ti/c3*1-2-3-4-5;3*1-2-3;;;;/h3*5H,2-4H2,1H3;3*3H,2H2,1H3;2*1H;;/p-2
InChIKeyVSJZFYVMTFZJHD-UHFFFAOYSA-L
XLogP-3.66
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 5-3.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

tris(butan-1-ol);titanium;bromide
CID 20523364
butan-1-ol;ethanol;titanium;zirconium
CID 173180305
tetrakis(butan-1-ol);propane;titanium
CID 174520119
butan-1-ol;vanadium(2+);dichloride
CID 158641398
butan-1-ol;ethanol;zirconium
CID 87234004
butan-1-ol;titanium(3+);trichloride
CID 22138521
tetrakis(butan-1-ol);titanium;zirconium
CID 158276208
(1,2,3,4-13C4)butan-1-ol
CID 71309697
butan-1-ol
CID 20532113
barium(2+);butan-1-ol;hydride;titanium
CID 174712606
pentakis(butan-1-ol);vanadium
CID 14228635
butan-1-ol;cadmium
CID 154199105

Frequently Asked Questions

What is the IUPAC name of tris(butan-1-ol);ethanol;titanium;bromide;chloride?
The IUPAC name of tris(butan-1-ol);ethanol;titanium;bromide;chloride (CID 161491945) is tris(butan-1-ol);ethanol;titanium;bromide;chloride.
What is the SMILES notation for tris(butan-1-ol);ethanol;titanium;bromide;chloride?
The canonical SMILES for tris(butan-1-ol);ethanol;titanium;bromide;chloride is CCCCO.CCCCO.CCCCO.CCO.CCO.CCO.[Br-].[Cl-].[Ti].[Ti].
What is the InChIKey of tris(butan-1-ol);ethanol;titanium;bromide;chloride?
The InChIKey is VSJZFYVMTFZJHD-UHFFFAOYSA-L. The full InChI is InChI=1S/3C4H10O.3C2H6O.BrH.ClH.2Ti/c3*1-2-3-4-5;3*1-2-3;;;;/h3*5H,2-4H2,1H3;3*3H,2H2,1H3;2*1H;;/p-2.
What are the key properties of tris(butan-1-ol);ethanol;titanium;bromide;chloride?
tris(butan-1-ol);ethanol;titanium;bromide;chloride has a molecular weight of 571.67 g/mol, XLogP of -3.66, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butan-1-ol);ethanol;titanium;bromide;chloride is sourced from PubChem (CID 161491945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).