cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride

C24H23Cl2PZr — CID 21095204

IUPACcyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(P(c3cc4ccccc4[cH-]3)C3CCCCC3)cc2c1
InChIInChI=1S/C24H23P.2ClH.Zr/c1-2-12-22(13-3-1)25(23-14-18-8-4-5-9-19(18)15-23)24-16-20-10-6-7-11-21(20)17-24;;;/h4-11,14-17,22H,1-3,12-13H2;2*1H;/q-2;;;+4/p-2
InChIKeyMHDXANMDIGGMDY-UHFFFAOYSA-L
MW504.55 g/mol
LogP0.20
Rot. Bonds3

About cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride

cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride (PubChem CID 21095204) has the molecular formula C24H23Cl2PZr and a molecular weight of 504.55 g/mol. Its IUPAC name is cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride
PubChem CID21095204
Molecular FormulaC24H23Cl2PZr
Molecular Weight504.55 g/mol
Exact Mass502.00
IUPAC Namecyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(P(c3cc4ccccc4[cH-]3)C3CCCCC3)cc2c1
InChIInChI=1S/C24H23P.2ClH.Zr/c1-2-12-22(13-3-1)25(23-14-18-8-4-5-9-19(18)15-23)24-16-20-10-6-7-11-21(20)17-24;;;/h4-11,14-17,22H,1-3,12-13H2;2*1H;/q-2;;;+4/p-2
InChIKeyMHDXANMDIGGMDY-UHFFFAOYSA-L
XLogP0.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride?
The IUPAC name of cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride (CID 21095204) is cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride.
What is the SMILES notation for cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride?
The canonical SMILES for cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(P(c3cc4ccccc4[cH-]3)C3CCCCC3)cc2c1.
What is the InChIKey of cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride?
The InChIKey is MHDXANMDIGGMDY-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23P.2ClH.Zr/c1-2-12-22(13-3-1)25(23-14-18-8-4-5-9-19(18)15-23)24-16-20-10-6-7-11-21(20)17-24;;;/h4-11,14-17,22H,1-3,12-13H2;2*1H;/q-2;;;+4/p-2.
What are the key properties of cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride?
cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride has a molecular weight of 504.55 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-bis(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride is sourced from PubChem (CID 21095204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).