1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C23H25Cl2PZr — CID 158300734

IUPAC1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCc1c(C)c(C)[c-](C)c1C.[C-]1=Cc2ccccc2C1p1cccc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C13H10P.C10H15.2ClH.Zr/c1-2-6-12-11(5-1)7-8-13(12)14-9-3-4-10-14;1-6-7(2)9(4)10(5)8(6)3;;;/h1-7,9-10,13H;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyYMUUVJYNDSCNLP-UHFFFAOYSA-L
MW494.56 g/mol
LogP1.05
Rot. Bonds1

About 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 158300734) has the molecular formula C23H25Cl2PZr and a molecular weight of 494.56 g/mol. Its IUPAC name is 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID158300734
Molecular FormulaC23H25Cl2PZr
Molecular Weight494.56 g/mol
Exact Mass492.01
IUPAC Name1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCc1c(C)c(C)[c-](C)c1C.[C-]1=Cc2ccccc2C1p1cccc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C13H10P.C10H15.2ClH.Zr/c1-2-6-12-11(5-1)7-8-13(12)14-9-3-4-10-14;1-6-7(2)9(4)10(5)8(6)3;;;/h1-7,9-10,13H;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyYMUUVJYNDSCNLP-UHFFFAOYSA-L
XLogP1.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 158300734) is 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is Cc1c(C)c(C)[c-](C)c1C.[C-]1=Cc2ccccc2C1p1cccc1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is YMUUVJYNDSCNLP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10P.C10H15.2ClH.Zr/c1-2-6-12-11(5-1)7-8-13(12)14-9-3-4-10-14;1-6-7(2)9(4)10(5)8(6)3;;;/h1-7,9-10,13H;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 494.56 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroinden-2-id-1-yl)phosphole;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 158300734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).