hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)

C25H42HfO3 — CID 19693588

IUPAChafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)
SMILESC=CCC(C)[O-].C=CCC(C)[O-].C=CCC(C)[O-].CC1=[C-]C(C)(C)C(C)=C1C.[Hf+4]
InChIInChI=1S/C10H15.3C5H9O.Hf/c1-7-6-10(4,5)9(3)8(7)2;3*1-3-4-5(2)6;/h1-5H3;3*3,5H,1,4H2,2H3;/q4*-1;+4
InChIKeyGQZOQIWAYPXMES-UHFFFAOYSA-N
MW569.10 g/mol
LogP4.04
Rot. Bonds6

About hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)

hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate) (PubChem CID 19693588) has the molecular formula C25H42HfO3 and a molecular weight of 569.10 g/mol. Its IUPAC name is hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate).

Molecular Properties

Compound Namehafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)
PubChem CID19693588
Molecular FormulaC25H42HfO3
Molecular Weight569.10 g/mol
Exact Mass570.26
IUPAC Namehafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)
SMILESC=CCC(C)[O-].C=CCC(C)[O-].C=CCC(C)[O-].CC1=[C-]C(C)(C)C(C)=C1C.[Hf+4]
InChIInChI=1S/C10H15.3C5H9O.Hf/c1-7-6-10(4,5)9(3)8(7)2;3*1-3-4-5(2)6;/h1-5H3;3*3,5H,1,4H2,2H3;/q4*-1;+4
InChIKeyGQZOQIWAYPXMES-UHFFFAOYSA-N
XLogP4.04
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.10
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)?
The IUPAC name of hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate) (CID 19693588) is hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate).
What is the SMILES notation for hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)?
The canonical SMILES for hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate) is C=CCC(C)[O-].C=CCC(C)[O-].C=CCC(C)[O-].CC1=[C-]C(C)(C)C(C)=C1C.[Hf+4].
What is the InChIKey of hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)?
The InChIKey is GQZOQIWAYPXMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.3C5H9O.Hf/c1-7-6-10(4,5)9(3)8(7)2;3*1-3-4-5(2)6;/h1-5H3;3*3,5H,1,4H2,2H3;/q4*-1;+4.
What are the key properties of hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate)?
hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate) has a molecular weight of 569.10 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;tris(pent-4-en-2-olate) is sourced from PubChem (CID 19693588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).