tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride

C36H39Cl3Ti3 — CID 19696978

IUPACtris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride
SMILESCc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1.[Cl-].[Cl-].[Cl-].[Ti+2].[Ti+2].[Ti+2]
InChIInChI=1S/3C12H13.3ClH.3Ti/c3*1-8-6-11-9(2)4-5-10(3)12(11)7-8;;;;;;/h3*4-7H,1-3H3;3*1H;;;/q3*-1;;;;3*+2/p-3
InChIKeyFDXJKYWRWJBJGJ-UHFFFAOYSA-K
MW721.67 g/mol
LogP1.46
Rot. Bonds

About tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride

tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride (PubChem CID 19696978) has the molecular formula C36H39Cl3Ti3 and a molecular weight of 721.67 g/mol. Its IUPAC name is tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride.

Molecular Properties

Compound Nametris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride
PubChem CID19696978
Molecular FormulaC36H39Cl3Ti3
Molecular Weight721.67 g/mol
Exact Mass720.06
IUPAC Nametris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride
SMILESCc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1.[Cl-].[Cl-].[Cl-].[Ti+2].[Ti+2].[Ti+2]
InChIInChI=1S/3C12H13.3ClH.3Ti/c3*1-8-6-11-9(2)4-5-10(3)12(11)7-8;;;;;;/h3*4-7H,1-3H3;3*1H;;;/q3*-1;;;;3*+2/p-3
InChIKeyFDXJKYWRWJBJGJ-UHFFFAOYSA-K
XLogP1.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.67
LogP ≤ 51.46
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(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride?
The IUPAC name of tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride (CID 19696978) is tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride.
What is the SMILES notation for tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride?
The canonical SMILES for tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride is Cc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1.Cc1cc2c(C)ccc(C)c2[cH-]1.[Cl-].[Cl-].[Cl-].[Ti+2].[Ti+2].[Ti+2].
What is the InChIKey of tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride?
The InChIKey is FDXJKYWRWJBJGJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H13.3ClH.3Ti/c3*1-8-6-11-9(2)4-5-10(3)12(11)7-8;;;;;;/h3*4-7H,1-3H3;3*1H;;;/q3*-1;;;;3*+2/p-3.
What are the key properties of tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride?
tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride has a molecular weight of 721.67 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride is sourced from PubChem (CID 19696978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).