2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride

C25H28Cl2Hf-2 — CID 158553450

IUPAC2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride
SMILESCC(C)(C)c1cc[cH-]c1.CC(C)=[Hf+2].[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C9H13.C3H6.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h1-5,7-8H,9H2;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXNSPAEOZGMIJCO-UHFFFAOYSA-L
MW577.90 g/mol
LogP0.51
Rot. Bonds

About 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride

2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride (PubChem CID 158553450) has the molecular formula C25H28Cl2Hf-2 and a molecular weight of 577.90 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride
PubChem CID158553450
Molecular FormulaC25H28Cl2Hf-2
Molecular Weight577.90 g/mol
Exact Mass578.10
IUPAC Name2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride
SMILESCC(C)(C)c1cc[cH-]c1.CC(C)=[Hf+2].[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C9H13.C3H6.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h1-5,7-8H,9H2;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXNSPAEOZGMIJCO-UHFFFAOYSA-L
XLogP0.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.90
LogP ≤ 50.51
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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride (CID 158553450) is 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride is CC(C)(C)c1cc[cH-]c1.CC(C)=[Hf+2].[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride?
The InChIKey is XNSPAEOZGMIJCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C9H13.C3H6.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h1-5,7-8H,9H2;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride?
2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride has a molecular weight of 577.90 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride is sourced from PubChem (CID 158553450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).