bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride

C22H37AlCl2Ti — CID 173300767

IUPACbis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride
SMILESCC(C)C[Al](CC(C)C)CC(C)C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C5H5.3C4H9.Al.2ClH.Ti/c2*1-2-4-5-3-1;3*1-4(2)3;;;;/h2*1-3H,4H2;3*4H,1H2,2-3H3;;2*1H;/q2*-1;;;;;;;+4/p-2
InChIKeyNNWZHGJGPCZJHP-UHFFFAOYSA-L
MW447.29 g/mol
LogP1.07
Rot. Bonds6

About bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride

bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride (PubChem CID 173300767) has the molecular formula C22H37AlCl2Ti and a molecular weight of 447.29 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride
PubChem CID173300767
Molecular FormulaC22H37AlCl2Ti
Molecular Weight447.29 g/mol
Exact Mass446.16
IUPAC Namebis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride
SMILESCC(C)C[Al](CC(C)C)CC(C)C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C5H5.3C4H9.Al.2ClH.Ti/c2*1-2-4-5-3-1;3*1-4(2)3;;;;/h2*1-3H,4H2;3*4H,1H2,2-3H3;;2*1H;/q2*-1;;;;;;;+4/p-2
InChIKeyNNWZHGJGPCZJHP-UHFFFAOYSA-L
XLogP1.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 51.07
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 bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride (CID 173300767) is bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride is CC(C)C[Al](CC(C)C)CC(C)C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride?
The InChIKey is NNWZHGJGPCZJHP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.3C4H9.Al.2ClH.Ti/c2*1-2-4-5-3-1;3*1-4(2)3;;;;/h2*1-3H,4H2;3*4H,1H2,2-3H3;;2*1H;/q2*-1;;;;;;;+4/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride?
bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride has a molecular weight of 447.29 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);titanium(4+);tris(2-methylpropyl)alumane;dichloride is sourced from PubChem (CID 173300767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).