5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride

C21H27Cl2HfP — CID 157398580

IUPAC5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride
SMILESCCCC[c-]1cccc1C.CP(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C11H12P.C10H15.2ClH.Hf/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-3-4-7-10-8-5-6-9(10)2;;;/h3-8H,1-2H3;5-6,8H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMZERVAXWGCXKKD-UHFFFAOYSA-L
MW559.82 g/mol
LogP-0.01
Rot. Bonds4

About 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride

5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride (PubChem CID 157398580) has the molecular formula C21H27Cl2HfP and a molecular weight of 559.82 g/mol. Its IUPAC name is 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride.

Molecular Properties

Compound Name5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride
PubChem CID157398580
Molecular FormulaC21H27Cl2HfP
Molecular Weight559.82 g/mol
Exact Mass560.07
IUPAC Name5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride
SMILESCCCC[c-]1cccc1C.CP(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C11H12P.C10H15.2ClH.Hf/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-3-4-7-10-8-5-6-9(10)2;;;/h3-8H,1-2H3;5-6,8H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMZERVAXWGCXKKD-UHFFFAOYSA-L
XLogP-0.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.82
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-1-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);dichloride
CID 159337027
5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
CID 157186967
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride
CID 159371146
hafnium;bis(1H-inden-1-id-2-yl(dimethyl)phosphane)
CID 87828607
bis(1H-inden-1-id-2-yl(dimethyl)phosphane);titanium(2+)
CID 21096581
bis(dibutyl(1H-inden-1-id-2-yl)phosphane);titanium(2+)
CID 21096598
5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene
CID 158308798
dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride
CID 87829716
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1H-inden-1-id-2-yl(dimethyl)phosphane);bis(zirconium(2+));dichloride
CID 21096067
bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(2-methyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 21095933
dibutyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
CID 21096158
2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+)
CID 87829923

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride?
The IUPAC name of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride (CID 157398580) is 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride.
What is the SMILES notation for 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride?
The canonical SMILES for 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride is CCCC[c-]1cccc1C.CP(C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride?
The InChIKey is MZERVAXWGCXKKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H12P.C10H15.2ClH.Hf/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-3-4-7-10-8-5-6-9(10)2;;;/h3-8H,1-2H3;5-6,8H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride?
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride has a molecular weight of 559.82 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride is sourced from PubChem (CID 157398580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).