bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate

C20H22O3Ti2-12 — CID 11987983

IUPACbis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate
SMILESO.O.O.[Ti].[Ti].[c-]1[c-][c-][cH-][c-]1.[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/3C5H5.C5H.3H2O.2Ti/c4*1-2-4-5-3-1;;;;;/h3*1-5H;1H;3*1H2;;/q-5;2*-1;-5;;;;;
InChIKeyOEOQAYUQDINLAI-UHFFFAOYSA-N
MW406.13 g/mol
LogP2.34
Rot. Bonds

About bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate

bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate (PubChem CID 11987983) has the molecular formula C20H22O3Ti2-12 and a molecular weight of 406.13 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate
PubChem CID11987983
Molecular FormulaC20H22O3Ti2-12
Molecular Weight406.13 g/mol
Exact Mass406.06
IUPAC Namebis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate
SMILESO.O.O.[Ti].[Ti].[c-]1[c-][c-][cH-][c-]1.[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/3C5H5.C5H.3H2O.2Ti/c4*1-2-4-5-3-1;;;;;/h3*1-5H;1H;3*1H2;;/q-5;2*-1;-5;;;;;
InChIKeyOEOQAYUQDINLAI-UHFFFAOYSA-N
XLogP2.34
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.13
LogP ≤ 52.34
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);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate?
The IUPAC name of bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate (CID 11987983) is bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate.
What is the SMILES notation for bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate?
The canonical SMILES for bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate is O.O.O.[Ti].[Ti].[c-]1[c-][c-][cH-][c-]1.[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate?
The InChIKey is OEOQAYUQDINLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H5.C5H.3H2O.2Ti/c4*1-2-4-5-3-1;;;;;/h3*1-5H;1H;3*1H2;;/q-5;2*-1;-5;;;;;.
What are the key properties of bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate?
bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate has a molecular weight of 406.13 g/mol, XLogP of 2.34, 0 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);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate is sourced from PubChem (CID 11987983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).