cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)

C33H38HfS — CID 175704724

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)
SMILESCC(=[Hf+2])c1ccc(C)s1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.c1cc[cH-]c1
InChIInChI=1S/C21H25.C7H8S.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;1-3-7-5-4-6(2)8-7;1-2-4-5-3-1;/h7-10,12H,11H2,1-6H3;4-5H,1-2H3;1-5H;/q-1;;-1;+2
InChIKeyKDYJPXGHNMLTBU-UHFFFAOYSA-N
MW645.22 g/mol
LogP9.20
Rot. Bonds1

About cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)

cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+) (PubChem CID 175704724) has the molecular formula C33H38HfS and a molecular weight of 645.22 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)
PubChem CID175704724
Molecular FormulaC33H38HfS
Molecular Weight645.22 g/mol
Exact Mass646.22
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)
SMILESCC(=[Hf+2])c1ccc(C)s1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.c1cc[cH-]c1
InChIInChI=1S/C21H25.C7H8S.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;1-3-7-5-4-6(2)8-7;1-2-4-5-3-1;/h7-10,12H,11H2,1-6H3;4-5H,1-2H3;1-5H;/q-1;;-1;+2
InChIKeyKDYJPXGHNMLTBU-UHFFFAOYSA-N
XLogP9.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.22
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+) (CID 175704724) is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+) is CC(=[Hf+2])c1ccc(C)s1.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-(5-methylthiophen-2-yl)ethylidenehafnium(2+)?
The InChIKey is KDYJPXGHNMLTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C7H8S.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;1-3-7-5-4-6(2)8-7;1-2-4-5-3-1;/h7-10,12H,11H2,1-6H3;4-5H,1-2H3;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-(5-methylthiophen-2-yl)ethylidenehafnium(2+)?
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(5-methylthiophen-2-yl)ethylidenehafnium(2+) has a molecular weight of 645.22 g/mol, XLogP of 9.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 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-(5-methylthiophen-2-yl)ethylidenehafnium(2+) is sourced from PubChem (CID 175704724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).