1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride

C33H37Cl2PZr — CID 87828879

IUPAC1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H24P.C16H13.2ClH.Zr/c1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;;;/h5-10,13-14H,11-12H2,1-4H3;2-11H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVYLRHTWLTXOZPQ-UHFFFAOYSA-L
MW626.76 g/mol
LogP3.52
Rot. Bonds6

About 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride

1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 87828879) has the molecular formula C33H37Cl2PZr and a molecular weight of 626.76 g/mol. Its IUPAC name is 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID87828879
Molecular FormulaC33H37Cl2PZr
Molecular Weight626.76 g/mol
Exact Mass624.11
IUPAC Name1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H24P.C16H13.2ClH.Zr/c1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;;;/h5-10,13-14H,11-12H2,1-4H3;2-11H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVYLRHTWLTXOZPQ-UHFFFAOYSA-L
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 53.52
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

1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride
CID 21096015
bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride
CID 87828810
bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride
CID 21096560
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
CID 173314158
CID 173314158
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
CID 173168918
CID 173168918
cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 160745870
tris(dimethylsilylidenezirconium(2+));bis(2-methyl-1H-inden-1-ide);bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);bis(2-methyl-4-phenyl-1H-inden-1-ide);tetrahydrochloride
CID 172741772
CID 173284099
CID 173284099
dimethylsilylidenetitanium(2+);2-ethyl-1H-inden-1-ide;2-methyl-4-phenyl-1H-inden-1-ide;dichloride
CID 87865717

Frequently Asked Questions

What is the IUPAC name of 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride (CID 87828879) is 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride is CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is VYLRHTWLTXOZPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24P.C16H13.2ClH.Zr/c1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;;;/h5-10,13-14H,11-12H2,1-4H3;2-11H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride?
1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 626.76 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87828879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).