hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)

C18H28HfO2 — CID 21099978

IUPAChafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)
SMILESCCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.C[O-].C[O-].[Hf+4]
InChIInChI=1S/2C8H11.2CH3O.Hf/c2*1-2-5-8-6-3-4-7-8;2*1-2;/h2*3,6H,2,4-5H2,1H3;2*1H3;/q4*-1;+4
InChIKeyVZPBUKOFHXWSGM-UHFFFAOYSA-N
MW454.91 g/mol
LogP2.90
Rot. Bonds4

About hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)

hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene) (PubChem CID 21099978) has the molecular formula C18H28HfO2 and a molecular weight of 454.91 g/mol. Its IUPAC name is hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene).

Molecular Properties

Compound Namehafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)
PubChem CID21099978
Molecular FormulaC18H28HfO2
Molecular Weight454.91 g/mol
Exact Mass456.16
IUPAC Namehafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)
SMILESCCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.C[O-].C[O-].[Hf+4]
InChIInChI=1S/2C8H11.2CH3O.Hf/c2*1-2-5-8-6-3-4-7-8;2*1-2;/h2*3,6H,2,4-5H2,1H3;2*1H3;/q4*-1;+4
InChIKeyVZPBUKOFHXWSGM-UHFFFAOYSA-N
XLogP2.90
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)?
The IUPAC name of hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene) (CID 21099978) is hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene).
What is the SMILES notation for hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)?
The canonical SMILES for hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene) is CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.C[O-].C[O-].[Hf+4].
What is the InChIKey of hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)?
The InChIKey is VZPBUKOFHXWSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11.2CH3O.Hf/c2*1-2-5-8-6-3-4-7-8;2*1-2;/h2*3,6H,2,4-5H2,1H3;2*1H3;/q4*-1;+4.
What are the key properties of hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene)?
hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene) has a molecular weight of 454.91 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);methanolate;bis(2-propylcyclopenta-1,3-diene) is sourced from PubChem (CID 21099978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).