bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride

C21H32Cl2Hf-2 — CID 88592709

IUPACbis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
SMILESCC(C)=[Hf+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-]
InChIInChI=1S/2C9H13.C3H6.2ClH.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPTPOBOSAOCKYIJ-UHFFFAOYSA-L
MW533.88 g/mol
LogP0.49
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride

bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride (PubChem CID 88592709) has the molecular formula C21H32Cl2Hf-2 and a molecular weight of 533.88 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride.

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
PubChem CID88592709
Molecular FormulaC21H32Cl2Hf-2
Molecular Weight533.88 g/mol
Exact Mass534.14
IUPAC Namebis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
SMILESCC(C)=[Hf+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-]
InChIInChI=1S/2C9H13.C3H6.2ClH.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPTPOBOSAOCKYIJ-UHFFFAOYSA-L
XLogP0.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.88
LogP ≤ 50.49
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

bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
CID 53471296
2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87550907
2-butylcyclopenta-1,3-diene;hafnium;dibromide
CID 174700616
bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride
CID 22323867
bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
CID 22023571
hafnium(4+);bis(2-pentylcyclopenta-1,3-diene);dichloride
CID 22325444
tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 22311232
bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride
CID 87997533
bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87133265
sodium 2-pentylcyclopenta-1,3-diene
CID 173389427
manganese;2-pentylcyclopenta-1,3-diene
CID 174921079
CID 172996603
CID 172996603

Frequently Asked Questions

What is the IUPAC name of bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride (CID 88592709) is bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride.
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride is CC(C)=[Hf+2].CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride?
The InChIKey is PTPOBOSAOCKYIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.C3H6.2ClH.Hf/c2*1-2-3-6-9-7-4-5-8-9;1-3-2;;;/h2*4,7H,2-3,5-6H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride?
bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride has a molecular weight of 533.88 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride is sourced from PubChem (CID 88592709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).