2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride

C22H32Cl2HfSi-2 — CID 22461385

IUPAC2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride
SMILESC1=CC2[CH-]C3CCCCC3C2C=C1.CC1=[C-]CC=C1C.C[Si](C)=[Hf+2].[Cl-].[Cl-]
InChIInChI=1S/C13H17.C7H9.C2H6Si.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-4-3-5-7(6)2;1-3-2;;;/h1,3,5,7,9-13H,2,4,6,8H2;4H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKJZHVPGATJJDDR-UHFFFAOYSA-L
MW573.98 g/mol
LogP0.25
Rot. Bonds

About 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride

2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride (PubChem CID 22461385) has the molecular formula C22H32Cl2HfSi-2 and a molecular weight of 573.98 g/mol. Its IUPAC name is 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride.

Molecular Properties

Compound Name2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride
PubChem CID22461385
Molecular FormulaC22H32Cl2HfSi-2
Molecular Weight573.98 g/mol
Exact Mass574.11
IUPAC Name2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride
SMILESC1=CC2[CH-]C3CCCCC3C2C=C1.CC1=[C-]CC=C1C.C[Si](C)=[Hf+2].[Cl-].[Cl-]
InChIInChI=1S/C13H17.C7H9.C2H6Si.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-4-3-5-7(6)2;1-3-2;;;/h1,3,5,7,9-13H,2,4,6,8H2;4H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKJZHVPGATJJDDR-UHFFFAOYSA-L
XLogP0.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.98
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride?
The IUPAC name of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride (CID 22461385) is 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride.
What is the SMILES notation for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride?
The canonical SMILES for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride is C1=CC2[CH-]C3CCCCC3C2C=C1.CC1=[C-]CC=C1C.C[Si](C)=[Hf+2].[Cl-].[Cl-].
What is the InChIKey of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride?
The InChIKey is KJZHVPGATJJDDR-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17.C7H9.C2H6Si.2ClH.Hf/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-4-3-5-7(6)2;1-3-2;;;/h1,3,5,7,9-13H,2,4,6,8H2;4H,3H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride?
2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride has a molecular weight of 573.98 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-ide;2,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenehafnium(2+);dichloride is sourced from PubChem (CID 22461385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).