dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride

C31H41Cl2HfP — CID 21095931

IUPACdihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride
SMILESCCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C21H32P.C10H9.2ClH.Hf/c1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;1-8-6-9-4-2-3-5-10(9)7-8;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;2-7H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyWQPSXRNTXWMEQB-UHFFFAOYSA-L
MW694.04 g/mol
LogP3.70
Rot. Bonds11

About dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride

dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride (PubChem CID 21095931) has the molecular formula C31H41Cl2HfP and a molecular weight of 694.04 g/mol. Its IUPAC name is dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride.

Molecular Properties

Compound Namedihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride
PubChem CID21095931
Molecular FormulaC31H41Cl2HfP
Molecular Weight694.04 g/mol
Exact Mass694.18
IUPAC Namedihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride
SMILESCCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4]
InChIInChI=1S/C21H32P.C10H9.2ClH.Hf/c1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;1-8-6-9-4-2-3-5-10(9)7-8;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;2-7H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyWQPSXRNTXWMEQB-UHFFFAOYSA-L
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.04
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride?
The IUPAC name of dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride (CID 21095931) is dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride.
What is the SMILES notation for dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride?
The canonical SMILES for dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride is CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride?
The InChIKey is WQPSXRNTXWMEQB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H32P.C10H9.2ClH.Hf/c1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;1-8-6-9-4-2-3-5-10(9)7-8;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;2-7H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride?
dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride has a molecular weight of 694.04 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);2-methyl-1H-inden-1-ide;dichloride is sourced from PubChem (CID 21095931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).