cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride

C37H42Cl2Hf-2 — CID 160647707

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride
SMILESC=CCCC(=[Hf+2])c1ccccc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C11H12.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;1-2-3-5-8-11-9-6-4-7-10-11;1-2-4-5-3-1;;;/h7-13H,1-6H3;2,4,6-7,9-10H,1,3,5H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyLRPUGQUDTHCBNG-UHFFFAOYSA-L
MW736.14 g/mol
LogP4.44
Rot. Bonds4

About cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride

cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride (PubChem CID 160647707) has the molecular formula C37H42Cl2Hf-2 and a molecular weight of 736.14 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride
PubChem CID160647707
Molecular FormulaC37H42Cl2Hf-2
Molecular Weight736.14 g/mol
Exact Mass736.21
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride
SMILESC=CCCC(=[Hf+2])c1ccccc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C11H12.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;1-2-3-5-8-11-9-6-4-7-10-11;1-2-4-5-3-1;;;/h7-13H,1-6H3;2,4,6-7,9-10H,1,3,5H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyLRPUGQUDTHCBNG-UHFFFAOYSA-L
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.14
LogP ≤ 54.44
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-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride (CID 160647707) is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride is C=CCCC(=[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-phenylpent-4-enylidenehafnium(2+);dichloride?
The InChIKey is LRPUGQUDTHCBNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C11H12.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;1-2-3-5-8-11-9-6-4-7-10-11;1-2-4-5-3-1;;;/h7-13H,1-6H3;2,4,6-7,9-10H,1,3,5H2;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-phenylpent-4-enylidenehafnium(2+);dichloride?
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride has a molecular weight of 736.14 g/mol, XLogP of 4.44, 4 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-phenylpent-4-enylidenehafnium(2+);dichloride is sourced from PubChem (CID 160647707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).