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

C26H29Cl2HfP — CID 159371146

IUPAC5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride
SMILESCCCC[c-]1cccc1C.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C16H14P.C10H15.2ClH.Hf/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-3-4-7-10-8-5-6-9(10)2;;;/h2-11,17H,1H3;5-6,8H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCKTIFPJRVLUGIC-UHFFFAOYSA-L
MW621.89 g/mol
LogP0.56
Rot. Bonds5

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

5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride (PubChem CID 159371146) has the molecular formula C26H29Cl2HfP and a molecular weight of 621.89 g/mol. Its IUPAC name is 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride.

Molecular Properties

Compound Name5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride
PubChem CID159371146
Molecular FormulaC26H29Cl2HfP
Molecular Weight621.89 g/mol
Exact Mass622.08
IUPAC Name5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride
SMILESCCCC[c-]1cccc1C.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C16H14P.C10H15.2ClH.Hf/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-3-4-7-10-8-5-6-9(10)2;;;/h2-11,17H,1H3;5-6,8H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCKTIFPJRVLUGIC-UHFFFAOYSA-L
XLogP0.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.89
LogP ≤ 50.56
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;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene
CID 158308798
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride
CID 157398580
hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane
CID 87865343
5-butyl-1-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);dichloride
CID 159337027
9H-fluoren-9-ide;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;difluoride
CID 87830235
5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
CID 157186967
9H-fluoren-9-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;zirconium(2+)
CID 87829494
bis(1H-inden-1-ide);bis(1H-inden-1-id-2-yl-(2-methylphenyl)phosphane);bis(titanium(2+));difluoride
CID 21096471
hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene
CID 161130740
1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride
CID 87829362
4,7-dimethyl-1H-inden-1-ide;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane
CID 87830434
bis(1,9-dihydrofluoren-1-ide);bis(1H-inden-1-id-2-yl-(2-methylphenyl)phosphane);bis(titanium(2+));dichloride
CID 21096461

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride?
The IUPAC name of 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride (CID 159371146) is 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride.
What is the SMILES notation for 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride?
The canonical SMILES for 5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride is CCCC[c-]1cccc1C.Cc1ccccc1Pc1cc2ccccc2[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-(2-methylphenyl)phosphane;dichloride?
The InChIKey is CKTIFPJRVLUGIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14P.C10H15.2ClH.Hf/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-3-4-7-10-8-5-6-9(10)2;;;/h2-11,17H,1H3;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-(2-methylphenyl)phosphane;dichloride?
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride has a molecular weight of 621.89 g/mol, XLogP of 0.56, 5 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-(2-methylphenyl)phosphane;dichloride is sourced from PubChem (CID 159371146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).