benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene

C27H28Cl2Ti-2 — CID 154419387

IUPACbenzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene
SMILESCCc1c[cH-]cc1CC.Cl[Ti](Cl)=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C13H10.C9H13.C5H5.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-8-6-5-7-9(8)4-2;1-2-4-5-3-1;;;/h1-10H;5-7H,3-4H2,1-2H3;1-5H;2*1H;/q;2*-1;;;+2/p-2
InChIKeyDXIYKKWKKUCYJW-UHFFFAOYSA-L
MW471.29 g/mol
LogP8.12
Rot. Bonds4

About benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene

benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene (PubChem CID 154419387) has the molecular formula C27H28Cl2Ti-2 and a molecular weight of 471.29 g/mol. Its IUPAC name is benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene.

Molecular Properties

Compound Namebenzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene
PubChem CID154419387
Molecular FormulaC27H28Cl2Ti-2
Molecular Weight471.29 g/mol
Exact Mass470.11
IUPAC Namebenzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene
SMILESCCc1c[cH-]cc1CC.Cl[Ti](Cl)=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C13H10.C9H13.C5H5.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-8-6-5-7-9(8)4-2;1-2-4-5-3-1;;;/h1-10H;5-7H,3-4H2,1-2H3;1-5H;2*1H;/q;2*-1;;;+2/p-2
InChIKeyDXIYKKWKKUCYJW-UHFFFAOYSA-L
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.29
LogP ≤ 58.12
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 benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene?
The IUPAC name of benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene (CID 154419387) is benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene.
What is the SMILES notation for benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene?
The canonical SMILES for benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene is CCc1c[cH-]cc1CC.Cl[Ti](Cl)=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.
What is the InChIKey of benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene?
The InChIKey is DXIYKKWKKUCYJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.C9H13.C5H5.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-8-6-5-7-9(8)4-2;1-2-4-5-3-1;;;/h1-10H;5-7H,3-4H2,1-2H3;1-5H;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene?
benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene has a molecular weight of 471.29 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidene(dichloro)titanium;cyclopenta-1,3-diene;2,3-diethylcyclopenta-1,3-diene is sourced from PubChem (CID 154419387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).