1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride

C26H25Cl3Ti — CID 158843998

IUPAC1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride
SMILESCc1cc(C)cc(C(c2cc(C)cc(C)c2)C2[C-]=Cc3ccccc32)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C26H25.3ClH.Ti/c1-17-11-18(2)14-22(13-17)26(23-15-19(3)12-20(4)16-23)25-10-9-21-7-5-6-8-24(21)25;;;;/h5-9,11-16,25-26H,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUXYBLQKQPDIJHI-UHFFFAOYSA-K
MW491.71 g/mol
LogP-2.32
Rot. Bonds3

About 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride

1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride (PubChem CID 158843998) has the molecular formula C26H25Cl3Ti and a molecular weight of 491.71 g/mol. Its IUPAC name is 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride.

Molecular Properties

Compound Name1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride
PubChem CID158843998
Molecular FormulaC26H25Cl3Ti
Molecular Weight491.71 g/mol
Exact Mass490.05
IUPAC Name1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride
SMILESCc1cc(C)cc(C(c2cc(C)cc(C)c2)C2[C-]=Cc3ccccc32)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C26H25.3ClH.Ti/c1-17-11-18(2)14-22(13-17)26(23-15-19(3)12-20(4)16-23)25-10-9-21-7-5-6-8-24(21)25;;;;/h5-9,11-16,25-26H,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUXYBLQKQPDIJHI-UHFFFAOYSA-K
XLogP-2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.71
LogP ≤ 5-2.32
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 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride?
The IUPAC name of 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride (CID 158843998) is 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride.
What is the SMILES notation for 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride?
The canonical SMILES for 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride is Cc1cc(C)cc(C(c2cc(C)cc(C)c2)C2[C-]=Cc3ccccc32)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride?
The InChIKey is UXYBLQKQPDIJHI-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H25.3ClH.Ti/c1-17-11-18(2)14-22(13-17)26(23-15-19(3)12-20(4)16-23)25-10-9-21-7-5-6-8-24(21)25;;;;/h5-9,11-16,25-26H,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride?
1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride has a molecular weight of 491.71 g/mol, XLogP of -2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3,5-dimethylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride is sourced from PubChem (CID 158843998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).