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

C37H42Hf — CID 175704713

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)
SMILESC=CCCC(=[Hf+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.c1cc[cH-]c1
InChIInChI=1S/C21H25.C11H12.C5H5.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;/h7-10,12H,11H2,1-6H3;2,4,6-7,9-10H,1,3,5H2;1-5H;/q-1;;-1;+2
InChIKeyGIDODWXOBKYSHT-UHFFFAOYSA-N
MW665.23 g/mol
LogP9.78
Rot. Bonds4

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

cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+) (PubChem CID 175704713) has the molecular formula C37H42Hf and a molecular weight of 665.23 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)
PubChem CID175704713
Molecular FormulaC37H42Hf
Molecular Weight665.23 g/mol
Exact Mass666.28
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)
SMILESC=CCCC(=[Hf+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.c1cc[cH-]c1
InChIInChI=1S/C21H25.C11H12.C5H5.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;/h7-10,12H,11H2,1-6H3;2,4,6-7,9-10H,1,3,5H2;1-5H;/q-1;;-1;+2
InChIKeyGIDODWXOBKYSHT-UHFFFAOYSA-N
XLogP9.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.23
LogP ≤ 59.78
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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Related Compounds

cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;hex-5-en-2-ylidenehafnium(2+);dichloride
CID 172743184
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethyl-2,4-diphenylpentan-3-ylidene)zirconium(2+);dichloride
CID 162198144
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylpent-4-enylidenehafnium(2+);dichloride
CID 160647707
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
CID 159290253
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 160838199
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)
CID 175704724
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-phenylhex-5-enylidenehafnium(2+);dichloride
CID 172818241
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 160540269
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
CID 172714305
benzhydrylidenezirconium(2+);3-tert-butyl-5-ethylcyclopentene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159374563
[(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87101599

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+) (CID 175704713) is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+) is C=CCCC(=[Hf+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)?
The InChIKey is GIDODWXOBKYSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C11H12.C5H5.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;/h7-10,12H,11H2,1-6H3;2,4,6-7,9-10H,1,3,5H2;1-5H;/q-1;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)?
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+) has a molecular weight of 665.23 g/mol, XLogP of 9.78, 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-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+) is sourced from PubChem (CID 175704713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).