(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride

C26H29F2PZr — CID 87829307

IUPAC(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cc1[cH-]c2ccccc2c1Pc1ccccc1.[F-].[F-].[Zr+4]
InChIInChI=1S/C16H14P.C10H15.2FH.Zr/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-7-6-10(4,5)9(3)8(7)2;;;/h2-11,17H,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVLBIQIBLSYFKAX-UHFFFAOYSA-L
MW501.71 g/mol
LogP0.61
Rot. Bonds2

About (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride

(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride (PubChem CID 87829307) has the molecular formula C26H29F2PZr and a molecular weight of 501.71 g/mol. Its IUPAC name is (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride.

Molecular Properties

Compound Name(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride
PubChem CID87829307
Molecular FormulaC26H29F2PZr
Molecular Weight501.71 g/mol
Exact Mass500.10
IUPAC Name(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cc1[cH-]c2ccccc2c1Pc1ccccc1.[F-].[F-].[Zr+4]
InChIInChI=1S/C16H14P.C10H15.2FH.Zr/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-7-6-10(4,5)9(3)8(7)2;;;/h2-11,17H,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyVLBIQIBLSYFKAX-UHFFFAOYSA-L
XLogP0.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 50.61
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

hafnium(4+);1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;difluoride
CID 87830460
1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)
CID 87828894
cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(2+)
CID 87830483
cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride
CID 87829431
hafnium(4+);(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;2-methyl-4-phenyl-1H-inden-1-ide;difluoride
CID 87830362
1,1'-biphenyl;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium
CID 173272324
naphthalene-1-carboxylic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 91869167
hafnium(4+);1H-inden-1-id-2-yl(diphenyl)phosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
CID 21096330
1,9-dihydrofluoren-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride
CID 87829272
1,2,3,5,5-pentamethylcyclopenta-1,3-diene;N-(2-phenylphenyl)naphthalene-1-carboxamide;titanium;dihydrochloride
CID 173106883
hafnium(4+);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene)
CID 22023527
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(2+)
CID 22023607

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The IUPAC name of (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride (CID 87829307) is (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride.
What is the SMILES notation for (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The canonical SMILES for (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride is CC1=[C-]C(C)(C)C(C)=C1C.Cc1[cH-]c2ccccc2c1Pc1ccccc1.[F-].[F-].[Zr+4].
What is the InChIKey of (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The InChIKey is VLBIQIBLSYFKAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14P.C10H15.2FH.Zr/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-7-6-10(4,5)9(3)8(7)2;;;/h2-11,17H,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride?
(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride has a molecular weight of 501.71 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);difluoride is sourced from PubChem (CID 87829307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).