bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride

C42H48Cl2P2Zr — CID 21096560

IUPACbis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride
SMILESCC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)C.CC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C21H24P.2ClH.Zr/c2*1-15(2)22(16(3)4)19-13-18-11-8-12-20(21(18)14-19)17-9-6-5-7-10-17;;;/h2*5-16H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOPFVAYWBYBSOTH-UHFFFAOYSA-L
MW776.92 g/mol
LogP6.30
Rot. Bonds8

About bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride

bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride (PubChem CID 21096560) has the molecular formula C42H48Cl2P2Zr and a molecular weight of 776.92 g/mol. Its IUPAC name is bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride
PubChem CID21096560
Molecular FormulaC42H48Cl2P2Zr
Molecular Weight776.92 g/mol
Exact Mass774.17
IUPAC Namebis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride
SMILESCC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)C.CC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C21H24P.2ClH.Zr/c2*1-15(2)22(16(3)4)19-13-18-11-8-12-20(21(18)14-19)17-9-6-5-7-10-17;;;/h2*5-16H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyOPFVAYWBYBSOTH-UHFFFAOYSA-L
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.92
LogP ≤ 56.30
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(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride
CID 87830220
1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride
CID 21096015
tetrakis(dimethyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);bis(zirconium(2+));dichloride
CID 21096577
bis(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
CID 87829471
1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 87828879
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173314158
CID 173314158
ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride
CID 87865337
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
CID 173168918
CID 173168918
cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 160745870
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940

Frequently Asked Questions

What is the IUPAC name of bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride?
The IUPAC name of bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride (CID 21096560) is bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride.
What is the SMILES notation for bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride?
The canonical SMILES for bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride is CC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)C.CC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride?
The InChIKey is OPFVAYWBYBSOTH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H24P.2ClH.Zr/c2*1-15(2)22(16(3)4)19-13-18-11-8-12-20(21(18)14-19)17-9-6-5-7-10-17;;;/h2*5-16H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride?
bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride has a molecular weight of 776.92 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride is sourced from PubChem (CID 21096560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).