bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride

C44H58Cl2P2Zr2-2 — CID 21095977

IUPACbis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C17H24P.2C5H5.2ClH.2Zr/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;2*1-2-4-5-3-1;;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyOAMXZBGZJXQAPI-UHFFFAOYSA-L
MW902.25 g/mol
LogP6.57
Rot. Bonds10

About bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride

bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride (PubChem CID 21095977) has the molecular formula C44H58Cl2P2Zr2-2 and a molecular weight of 902.25 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride
PubChem CID21095977
Molecular FormulaC44H58Cl2P2Zr2-2
Molecular Weight902.25 g/mol
Exact Mass898.15
IUPAC Namebis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride
SMILESCC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C17H24P.2C5H5.2ClH.2Zr/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;2*1-2-4-5-3-1;;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyOAMXZBGZJXQAPI-UHFFFAOYSA-L
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.25
LogP ≤ 56.57
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

bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);titanium(4+);dichloride
CID 87828810
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(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride
CID 21095938
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(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride
CID 21096297
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
dibutyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
CID 21096158
bis(cyclopenta-1,3-diene);bis(dicyclohexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride
CID 21095907
cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;zirconium(4+);difluoride
CID 87786094
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
2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
CID 87828168
bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride
CID 21096564

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride (CID 21095977) is bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride is CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride?
The InChIKey is OAMXZBGZJXQAPI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24P.2C5H5.2ClH.2Zr/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;2*1-2-4-5-3-1;;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride?
bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride has a molecular weight of 902.25 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(zirconium(2+));dichloride is sourced from PubChem (CID 21095977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).