dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)

C45H60Cl2Zr-2 — CID 173210383

IUPACdichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)
SMILESC=[Zr](Cl)Cl.c1ccc2c(C(C3CCCCC3)C3CCCCC3)c[cH-]c2c1.c1ccc2c(C(C3CCCCC3)C3CCCCC3)c[cH-]c2c1
InChIInChI=1S/2C22H29.CH2.2ClH.Zr/c2*1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)21-16-15-17-9-7-8-14-20(17)21;;;;/h2*7-9,14-16,18-19,22H,1-6,10-13H2;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMDYUPCLFTMHWOU-UHFFFAOYSA-L
MW763.10 g/mol
LogP14.95
Rot. Bonds6

About dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)

dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide) (PubChem CID 173210383) has the molecular formula C45H60Cl2Zr-2 and a molecular weight of 763.10 g/mol. Its IUPAC name is dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide).

Molecular Properties

Compound Namedichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)
PubChem CID173210383
Molecular FormulaC45H60Cl2Zr-2
Molecular Weight763.10 g/mol
Exact Mass760.31
IUPAC Namedichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)
SMILESC=[Zr](Cl)Cl.c1ccc2c(C(C3CCCCC3)C3CCCCC3)c[cH-]c2c1.c1ccc2c(C(C3CCCCC3)C3CCCCC3)c[cH-]c2c1
InChIInChI=1S/2C22H29.CH2.2ClH.Zr/c2*1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)21-16-15-17-9-7-8-14-20(17)21;;;;/h2*7-9,14-16,18-19,22H,1-6,10-13H2;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMDYUPCLFTMHWOU-UHFFFAOYSA-L
XLogP14.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.10
LogP ≤ 514.95
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 dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)?
The IUPAC name of dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide) (CID 173210383) is dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide).
What is the SMILES notation for dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)?
The canonical SMILES for dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide) is C=[Zr](Cl)Cl.c1ccc2c(C(C3CCCCC3)C3CCCCC3)c[cH-]c2c1.c1ccc2c(C(C3CCCCC3)C3CCCCC3)c[cH-]c2c1.
What is the InChIKey of dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)?
The InChIKey is MDYUPCLFTMHWOU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H29.CH2.2ClH.Zr/c2*1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)21-16-15-17-9-7-8-14-20(17)21;;;;/h2*7-9,14-16,18-19,22H,1-6,10-13H2;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide)?
dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide) has a molecular weight of 763.10 g/mol, XLogP of 14.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(methylidene)zirconium;bis(3-(dicyclohexylmethyl)-1H-inden-1-ide) is sourced from PubChem (CID 173210383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).