4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)

C32H33PZr — CID 159312058

IUPAC4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)
SMILESC=CC=CC.Cc1ccc(C)c2[cH-]ccc12.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Zr+2]
InChIInChI=1S/C16H14P.C11H11.C5H8.Zr/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-5-4-2;/h2-11,17H,1H3;3-7H,1-2H3;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyGONPBHFABALKLB-UHFFFAOYSA-N
MW539.81 g/mol
LogP8.42
Rot. Bonds3

About 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)

4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+) (PubChem CID 159312058) has the molecular formula C32H33PZr and a molecular weight of 539.81 g/mol. Its IUPAC name is 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Name4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)
PubChem CID159312058
Molecular FormulaC32H33PZr
Molecular Weight539.81 g/mol
Exact Mass538.14
IUPAC Name4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)
SMILESC=CC=CC.Cc1ccc(C)c2[cH-]ccc12.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Zr+2]
InChIInChI=1S/C16H14P.C11H11.C5H8.Zr/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-5-4-2;/h2-11,17H,1H3;3-7H,1-2H3;3-5H,1H2,2H3;/q2*-1;;+2
InChIKeyGONPBHFABALKLB-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 58.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4,7-dimethyl-1H-inden-1-ide;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane
CID 87830434
hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-1H-inden-1-ide;penta-1,3-diene
CID 161130740
hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane
CID 87865343
bis(1H-inden-1-ide);bis(1H-inden-1-id-2-yl-(2-methylphenyl)phosphane);bis(titanium(2+));difluoride
CID 21096471
5-butyl-1-methylcyclopenta-1,3-diene;hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene
CID 158308798
9H-fluoren-9-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;zirconium(2+)
CID 87829494
9H-fluoren-9-ide;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;difluoride
CID 87830235
hafnium;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide
CID 87829425
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
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride
CID 159371146
4,7-dimethyl-1H-inden-1-ide;inden-1-id-1-yl-(2-methylphenyl)phosphane;titanium(2+)
CID 21096442
bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride
CID 21095973

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)?
The IUPAC name of 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+) (CID 159312058) is 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+).
What is the SMILES notation for 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)?
The canonical SMILES for 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+) is C=CC=CC.Cc1ccc(C)c2[cH-]ccc12.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[Zr+2].
What is the InChIKey of 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)?
The InChIKey is GONPBHFABALKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14P.C11H11.C5H8.Zr/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-8-6-7-9(2)11-5-3-4-10(8)11;1-3-5-4-2;/h2-11,17H,1H3;3-7H,1-2H3;3-5H,1H2,2H3;/q2*-1;;+2.
What are the key properties of 4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+)?
4,7-dimethyl-1H-inden-1-ide;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+) has a molecular weight of 539.81 g/mol, XLogP of 8.42, 3 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;1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;penta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 159312058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).