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

C68H96Cl2P4Zr2-2 — CID 21095965

IUPACbis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C17H24P.2ClH.2Zr/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;;;;/h2*7-12H,1-6H3;2*5-10,13-14H,11-12H2,1-4H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyBXUMQIBRGSENKW-UHFFFAOYSA-L
MW1290.77 g/mol
LogP14.48
Rot. Bonds12

About 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

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 (PubChem CID 21095965) has the molecular formula C68H96Cl2P4Zr2-2 and a molecular weight of 1290.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride
PubChem CID21095965
Molecular FormulaC68H96Cl2P4Zr2-2
Molecular Weight1290.77 g/mol
Exact Mass1286.39
IUPAC Namebis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C17H24P.2ClH.2Zr/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;;;;/h2*7-12H,1-6H3;2*5-10,13-14H,11-12H2,1-4H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyBXUMQIBRGSENKW-UHFFFAOYSA-L
XLogP14.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.77
LogP ≤ 514.48
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);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of 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?
The InChIKey is BXUMQIBRGSENKW-UHFFFAOYSA-L. The full InChI is InChI=1S/4C17H24P.2ClH.2Zr/c2*1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;;;;/h2*7-12H,1-6H3;2*5-10,13-14H,11-12H2,1-4H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of 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?
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 has a molecular weight of 1290.77 g/mol, XLogP of 14.48, 12 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);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride is sourced from PubChem (CID 21095965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).