tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride

C42H63Cl3Ti3 — CID 22599290

IUPACtris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride
SMILESCCc1c2c([c-](CC)c1C)CCCC2.CCc1c2c([c-](CC)c1C)CCCC2.CCc1c2c([c-](CC)c1C)CCCC2.[Cl-].[Cl-].[Cl-].[Ti+2].[Ti+2].[Ti+2]
InChIInChI=1S/3C14H21.3ClH.3Ti/c3*1-4-11-10(3)12(5-2)14-9-7-6-8-13(11)14;;;;;;/h3*4-9H2,1-3H3;3*1H;;;/q3*-1;;;;3*+2/p-3
InChIKeyIJTXOZOJJBSKFT-UHFFFAOYSA-K
MW817.93 g/mol
LogP2.16
Rot. Bonds6

About tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride

tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride (PubChem CID 22599290) has the molecular formula C42H63Cl3Ti3 and a molecular weight of 817.93 g/mol. Its IUPAC name is tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride.

Molecular Properties

Compound Nametris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride
PubChem CID22599290
Molecular FormulaC42H63Cl3Ti3
Molecular Weight817.93 g/mol
Exact Mass816.24
IUPAC Nametris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride
SMILESCCc1c2c([c-](CC)c1C)CCCC2.CCc1c2c([c-](CC)c1C)CCCC2.CCc1c2c([c-](CC)c1C)CCCC2.[Cl-].[Cl-].[Cl-].[Ti+2].[Ti+2].[Ti+2]
InChIInChI=1S/3C14H21.3ClH.3Ti/c3*1-4-11-10(3)12(5-2)14-9-7-6-8-13(11)14;;;;;;/h3*4-9H2,1-3H3;3*1H;;;/q3*-1;;;;3*+2/p-3
InChIKeyIJTXOZOJJBSKFT-UHFFFAOYSA-K
XLogP2.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.93
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride?
The IUPAC name of tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride (CID 22599290) is tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride.
What is the SMILES notation for tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride?
The canonical SMILES for tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride is CCc1c2c([c-](CC)c1C)CCCC2.CCc1c2c([c-](CC)c1C)CCCC2.CCc1c2c([c-](CC)c1C)CCCC2.[Cl-].[Cl-].[Cl-].[Ti+2].[Ti+2].[Ti+2].
What is the InChIKey of tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride?
The InChIKey is IJTXOZOJJBSKFT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H21.3ClH.3Ti/c3*1-4-11-10(3)12(5-2)14-9-7-6-8-13(11)14;;;;;;/h3*4-9H2,1-3H3;3*1H;;;/q3*-1;;;;3*+2/p-3.
What are the key properties of tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride?
tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride has a molecular weight of 817.93 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3-diethyl-2-methyl-4,5,6,7-tetrahydroinden-1-ide);tris(titanium(2+));trichloride is sourced from PubChem (CID 22599290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).