4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)

C41H39PZr — CID 87829343

IUPAC4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)
SMILESCc1ccc(C)c2[cH-]ccc12.Cc1ccccc1P[c-]1ccc2ccccc21.[Zr+2].c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C16H14P.C14H14.C11H11.Zr/c1-12-6-2-5-9-15(12)17-16-11-10-13-7-3-4-8-14(13)16;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-8-6-7-9(2)11-5-3-4-10(8)11;/h2-11,17H,1H3;1-10H,11-12H2;3-7H,1-2H3;/q-1;;-1;+2
InChIKeyYJGRFTCOOOYIGK-UHFFFAOYSA-N
MW653.96 g/mol
LogP10.14
Rot. Bonds5

About 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)

4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+) (PubChem CID 87829343) has the molecular formula C41H39PZr and a molecular weight of 653.96 g/mol. Its IUPAC name is 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+).

Molecular Properties

Compound Name4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)
PubChem CID87829343
Molecular FormulaC41H39PZr
Molecular Weight653.96 g/mol
Exact Mass652.18
IUPAC Name4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)
SMILESCc1ccc(C)c2[cH-]ccc12.Cc1ccccc1P[c-]1ccc2ccccc21.[Zr+2].c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C16H14P.C14H14.C11H11.Zr/c1-12-6-2-5-9-15(12)17-16-11-10-13-7-3-4-8-14(13)16;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-8-6-7-9(2)11-5-3-4-10(8)11;/h2-11,17H,1H3;1-10H,11-12H2;3-7H,1-2H3;/q-1;;-1;+2
InChIKeyYJGRFTCOOOYIGK-UHFFFAOYSA-N
XLogP10.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.96
LogP ≤ 510.14
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

4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;titanium(2+)
CID 21096442
hafnium;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;2-phenylethylbenzene
CID 87830474
1,9-dihydrofluoren-1-ide;hafnium;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene
CID 87828151
4,7-dimethyl-1H-inden-1-ide;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane
CID 87830434
4,7-dimethyl-1H-inden-1-ide;scandium
CID 151166437
bis(4,7-dimethyl-1H-inden-1-ide);zirconium(4+);difluoride
CID 87203456
4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)
CID 159312058
CID 173001615
CID 173001615
bis(4,7-dimethyl-1H-inden-1-ide);methylidenehafnium(2+);dichloride
CID 159766083
bis(4,7-dimethyl-1H-inden-1-ide);dimethylsilylidenehafnium(2+)
CID 175999489
4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 175762444
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(4,7-dimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 21096367

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)?
The IUPAC name of 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+) (CID 87829343) is 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+).
What is the SMILES notation for 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)?
The canonical SMILES for 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+) is Cc1ccc(C)c2[cH-]ccc12.Cc1ccccc1P[c-]1ccc2ccccc21.[Zr+2].c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)?
The InChIKey is YJGRFTCOOOYIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14P.C14H14.C11H11.Zr/c1-12-6-2-5-9-15(12)17-16-11-10-13-7-3-4-8-14(13)16;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-8-6-7-9(2)11-5-3-4-10(8)11;/h2-11,17H,1H3;1-10H,11-12H2;3-7H,1-2H3;/q-1;;-1;+2.
What are the key properties of 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+)?
4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+) has a molecular weight of 653.96 g/mol, XLogP of 10.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;2-phenylethylbenzene;zirconium(2+) is sourced from PubChem (CID 87829343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).