bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)

C48H62P2Zr — CID 87831349

IUPACbis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.[Zr+2].c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/2C17H24P.C14H14.Zr/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h2*7-12H,1-6H3;1-10H,11-12H2;/q2*-1;;+2
InChIKeyUPTQZOVJZPBNNF-UHFFFAOYSA-N
MW792.20 g/mol
LogP14.00
Rot. Bonds5

About bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)

bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+) (PubChem CID 87831349) has the molecular formula C48H62P2Zr and a molecular weight of 792.20 g/mol. Its IUPAC name is bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+).

Molecular Properties

Compound Namebis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)
PubChem CID87831349
Molecular FormulaC48H62P2Zr
Molecular Weight792.20 g/mol
Exact Mass790.34
IUPAC Namebis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.[Zr+2].c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/2C17H24P.C14H14.Zr/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h2*7-12H,1-6H3;1-10H,11-12H2;/q2*-1;;+2
InChIKeyUPTQZOVJZPBNNF-UHFFFAOYSA-N
XLogP14.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.20
LogP ≤ 514.00
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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Frequently Asked Questions

What is the IUPAC name of bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)?
The IUPAC name of bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+) (CID 87831349) is bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+).
What is the SMILES notation for bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)?
The canonical SMILES for bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+) is CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.[Zr+2].c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)?
The InChIKey is UPTQZOVJZPBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H24P.C14H14.Zr/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h2*7-12H,1-6H3;1-10H,11-12H2;/q2*-1;;+2.
What are the key properties of bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)?
bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+) has a molecular weight of 792.20 g/mol, XLogP of 14.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+) is sourced from PubChem (CID 87831349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).