cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride

C38H44Cl2Hf-2 — CID 172818241

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride
SMILESC=CCCCC(=[Hf+2])c1ccccc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C12H14.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;1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-4-5-3-1;;;/h7-13H,1-6H3;2,5,7-8,10-11H,1,3-4,6H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyVPULWZIVRGWZJI-UHFFFAOYSA-L
MW750.17 g/mol
LogP4.83
Rot. Bonds5

About cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride

cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride (PubChem CID 172818241) has the molecular formula C38H44Cl2Hf-2 and a molecular weight of 750.17 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride
PubChem CID172818241
Molecular FormulaC38H44Cl2Hf-2
Molecular Weight750.17 g/mol
Exact Mass750.23
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride
SMILESC=CCCCC(=[Hf+2])c1ccccc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C12H14.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;1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-4-5-3-1;;;/h7-13H,1-6H3;2,5,7-8,10-11H,1,3-4,6H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyVPULWZIVRGWZJI-UHFFFAOYSA-L
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.17
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride (CID 172818241) is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride is C=CCCCC(=[Hf+2])c1ccccc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride?
The InChIKey is VPULWZIVRGWZJI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C12H14.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;1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-4-5-3-1;;;/h7-13H,1-6H3;2,5,7-8,10-11H,1,3-4,6H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride?
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride has a molecular weight of 750.17 g/mol, XLogP of 4.83, 5 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-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride is sourced from PubChem (CID 172818241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).