pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate

C30H36Hf3O3-10 — CID 11985834

IUPACpentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate
SMILESO.O.O.[Hf].[Hf].[Hf].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/6C5H5.3Hf.3H2O/c6*1-2-4-5-3-1;;;;;;/h6*1-5H;;;;3*1H2/q-5;5*-1;;;;;;
InChIKeyMGJILINTPYJJLQ-UHFFFAOYSA-N
MW980.09 g/mol
LogP5.95
Rot. Bonds

About pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate

pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate (PubChem CID 11985834) has the molecular formula C30H36Hf3O3-10 and a molecular weight of 980.09 g/mol. Its IUPAC name is pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate.

Molecular Properties

Compound Namepentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate
PubChem CID11985834
Molecular FormulaC30H36Hf3O3-10
Molecular Weight980.09 g/mol
Exact Mass984.11
IUPAC Namepentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate
SMILESO.O.O.[Hf].[Hf].[Hf].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/6C5H5.3Hf.3H2O/c6*1-2-4-5-3-1;;;;;;/h6*1-5H;;;;3*1H2/q-5;5*-1;;;;;;
InChIKeyMGJILINTPYJJLQ-UHFFFAOYSA-N
XLogP5.95
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.09
LogP ≤ 55.95
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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Related Compounds

Chromium, tetrakis(eta5-2,4-cyclopentadien-1-yl)tetra-mu3-oxotetra-
CID 11985546
Dioxidanium;cyclopenta-1,3-diene;cyclopentane;titanium(2+)
CID 11985180
Tetrakis(chromium(5+));tris(cyclopenta-1,3-diene);cyclopentane;tetrahydrate
CID 11985547
Bis(cyclopenta-1,3-diene);cyclopenta-1,3-diene;cyclopentane;titanium;trihydrate
CID 11987983
Hexakis(cyclopenta-1,3-diene);hafnium;trihydrate
CID 21944813
Tris(cyclopenta-1,3-diene);cyclopenta-1,3-diene;titanium;trihydrate
CID 21945430

Frequently Asked Questions

What is the IUPAC name of pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate?
The IUPAC name of pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate (CID 11985834) is pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate.
What is the SMILES notation for pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate?
The canonical SMILES for pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate is O.O.O.[Hf].[Hf].[Hf].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate?
The InChIKey is MGJILINTPYJJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C5H5.3Hf.3H2O/c6*1-2-4-5-3-1;;;;;;/h6*1-5H;;;;3*1H2/q-5;5*-1;;;;;;.
What are the key properties of pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate?
pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate has a molecular weight of 980.09 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(cyclopenta-1,3-diene);cyclopentane;hafnium;trihydrate is sourced from PubChem (CID 11985834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).