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

C27H39Cl2HfP — CID 87828168

IUPAC2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CCCCC1=[C-]CC=C1C.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C17H24P.C10H15.2ClH.Hf/c1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;1-3-4-7-10-8-5-6-9(10)2;;;/h5-10,13-14H,11-12H2,1-4H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXMZDMWRXQXTSNH-UHFFFAOYSA-L
MW643.98 g/mol
LogP2.24
Rot. Bonds8

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

2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride (PubChem CID 87828168) has the molecular formula C27H39Cl2HfP and a molecular weight of 643.98 g/mol. Its IUPAC name is 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride.

Molecular Properties

Compound Name2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
PubChem CID87828168
Molecular FormulaC27H39Cl2HfP
Molecular Weight643.98 g/mol
Exact Mass644.16
IUPAC Name2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CCCCC1=[C-]CC=C1C.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C17H24P.C10H15.2ClH.Hf/c1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;1-3-4-7-10-8-5-6-9(10)2;;;/h5-10,13-14H,11-12H2,1-4H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXMZDMWRXQXTSNH-UHFFFAOYSA-L
XLogP2.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.98
LogP ≤ 52.24
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

2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+)
CID 87829923
2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride
CID 87828771
2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride
CID 87828258
dibutyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
CID 21096158
bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride
CID 87828810
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
CID 21096353
bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1H-inden-1-id-2-yl(dimethyl)phosphane);bis(zirconium(2+));dichloride
CID 21096050
bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride
CID 21095977
bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride
CID 21095965
bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);bis(titanium(2+));dichloride
CID 21095988
bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride
CID 21095973
bis(dibutyl(1H-inden-1-id-2-yl)phosphane);titanium(2+)
CID 21096598

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride?
The IUPAC name of 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride (CID 87828168) is 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride.
What is the SMILES notation for 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride?
The canonical SMILES for 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride is CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CCCCC1=[C-]CC=C1C.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride?
The InChIKey is XMZDMWRXQXTSNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24P.C10H15.2ClH.Hf/c1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;1-3-4-7-10-8-5-6-9(10)2;;;/h5-10,13-14H,11-12H2,1-4H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride?
2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride has a molecular weight of 643.98 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride is sourced from PubChem (CID 87828168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).