ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride

C27H39Cl2PZr — CID 87828770

IUPACditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCCC(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H24P.C10H15.2ClH.Zr/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-6-9(2)10-7-4-5-8-10;;;/h7-12H,1-6H3;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyADSSJLZWGKCENF-UHFFFAOYSA-L
MW556.71 g/mol
LogP2.38
Rot. Bonds4

About ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride

ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87828770) has the molecular formula C27H39Cl2PZr and a molecular weight of 556.71 g/mol. Its IUPAC name is ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Nameditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87828770
Molecular FormulaC27H39Cl2PZr
Molecular Weight556.71 g/mol
Exact Mass554.12
IUPAC Nameditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCCC(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C17H24P.C10H15.2ClH.Zr/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-6-9(2)10-7-4-5-8-10;;;/h7-12H,1-6H3;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyADSSJLZWGKCENF-UHFFFAOYSA-L
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 52.38
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'}

Analyze ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride
CID 87829441
dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride
CID 87828098
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 21096379
ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride
CID 87830275
1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride
CID 87829362
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
CID 87829053
bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);titanium(4+);difluoride
CID 87829057
bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);zirconium(4+);difluoride
CID 87829516
2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride
CID 87828771
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
ditert-butyl(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87828288
bis(ditert-butyl(1H-inden-1-id-2-yl)phosphane);2-phenylethylbenzene;zirconium(2+)
CID 87831349

Frequently Asked Questions

What is the IUPAC name of ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87828770) is ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCCC(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is ADSSJLZWGKCENF-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24P.C10H15.2ClH.Zr/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-6-9(2)10-7-4-5-8-10;;;/h7-12H,1-6H3;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride?
ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 556.71 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87828770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).