cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride

C32H40Cl2Hf-2 — CID 172743184

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride
SMILESC=CCCC(C)=[Hf+2].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C6H10.C5H5.2ClH.Hf/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-5-6-4-2;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;3H,1,5-6H2,2H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyYBCLAZCSSCSQQW-UHFFFAOYSA-L
MW674.07 g/mol
LogP2.76
Rot. Bonds3

About cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride

cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride (PubChem CID 172743184) has the molecular formula C32H40Cl2Hf-2 and a molecular weight of 674.07 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride
PubChem CID172743184
Molecular FormulaC32H40Cl2Hf-2
Molecular Weight674.07 g/mol
Exact Mass674.20
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride
SMILESC=CCCC(C)=[Hf+2].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C6H10.C5H5.2ClH.Hf/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-5-6-4-2;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;3H,1,5-6H2,2H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyYBCLAZCSSCSQQW-UHFFFAOYSA-L
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.07
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride (CID 172743184) is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride is C=CCCC(C)=[Hf+2].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride?
The InChIKey is YBCLAZCSSCSQQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C6H10.C5H5.2ClH.Hf/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-5-6-4-2;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;3H,1,5-6H2,2H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride?
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride has a molecular weight of 674.07 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride is sourced from PubChem (CID 172743184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).