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

C46H56Cl2P2Zr — CID 87830220

IUPACbis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride
SMILESCCC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)CC.CCC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C23H28P.2ClH.Zr/c2*1-5-17(3)24(18(4)6-2)21-15-20-13-10-14-22(23(20)16-21)19-11-8-7-9-12-19;;;/h2*7-18H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyYSWJLXAKICLZBY-UHFFFAOYSA-L
MW833.03 g/mol
LogP7.87
Rot. Bonds12

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

bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride (PubChem CID 87830220) has the molecular formula C46H56Cl2P2Zr and a molecular weight of 833.03 g/mol. Its IUPAC name is bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride
PubChem CID87830220
Molecular FormulaC46H56Cl2P2Zr
Molecular Weight833.03 g/mol
Exact Mass830.23
IUPAC Namebis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride
SMILESCCC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)CC.CCC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C23H28P.2ClH.Zr/c2*1-5-17(3)24(18(4)6-2)21-15-20-13-10-14-22(23(20)16-21)19-11-8-7-9-12-19;;;/h2*7-18H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyYSWJLXAKICLZBY-UHFFFAOYSA-L
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.03
LogP ≤ 57.87
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((4-phenyl-1H-inden-1-id-2-yl)-di(propan-2-yl)phosphane);zirconium(4+);dichloride
CID 21096560
tetrakis(dimethyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);bis(zirconium(2+));dichloride
CID 21096577
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87828526
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(diphenyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane);titanium(4+);dichloride
CID 87829471
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 173313790
CID 173313790
CID 173314158
CID 173314158
ditert-butyl-(4-phenyl-1H-inden-1-id-2-yl)phosphane;hafnium;dihydrochloride
CID 87865337
1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 87828879
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1H-inden-1-id-2-yl(dimethyl)phosphane);bis(zirconium(2+));dichloride
CID 21096067
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595

Frequently Asked Questions

What is the IUPAC name of bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride?
The IUPAC name of bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride (CID 87830220) is bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride.
What is the SMILES notation for bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride?
The canonical SMILES for bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride is CCC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)CC.CCC(C)P(c1cc2c(-c3ccccc3)cccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride?
The InChIKey is YSWJLXAKICLZBY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H28P.2ClH.Zr/c2*1-5-17(3)24(18(4)6-2)21-15-20-13-10-14-22(23(20)16-21)19-11-8-7-9-12-19;;;/h2*7-18H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride?
bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride has a molecular weight of 833.03 g/mol, XLogP of 7.87, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(di(butan-2-yl)-(4-phenyl-1H-inden-1-id-2-yl)phosphane);zirconium(4+);dichloride is sourced from PubChem (CID 87830220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).