bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride

C42H34Cl2Zr2 — CID 18628506

IUPACbis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C21H17.2ClH.2Zr/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;;;;/h2*3-14H,2H2,1H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyJCBRSXWZEJUKMS-UHFFFAOYSA-L
MW792.09 g/mol
LogP5.89
Rot. Bonds4

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

bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride (PubChem CID 18628506) has the molecular formula C42H34Cl2Zr2 and a molecular weight of 792.09 g/mol. Its IUPAC name is bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
PubChem CID18628506
Molecular FormulaC42H34Cl2Zr2
Molecular Weight792.09 g/mol
Exact Mass788.01
IUPAC Namebis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
SMILESCCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C21H17.2ClH.2Zr/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;;;;/h2*3-14H,2H2,1H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyJCBRSXWZEJUKMS-UHFFFAOYSA-L
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.09
LogP ≤ 55.89
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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Related Compounds

CID 173314100
CID 173314100
dimethylsilylidenetitanium(2+);bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);dihydrochloride
CID 87865793
CID 173314388
CID 173314388
CID 87522045
CID 87522045
CID 87865734
CID 87865734
CID 173312536
CID 173312536
ethane;bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);phenylmethylidenesilane;titanium(4+)
CID 151466825
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 87865771
CID 87865771
methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
CID 140577424

Frequently Asked Questions

What is the IUPAC name of bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride?
The IUPAC name of bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride (CID 18628506) is bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride is CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.CCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride?
The InChIKey is JCBRSXWZEJUKMS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H17.2ClH.2Zr/c2*1-2-15-13-17-9-6-12-20(21(17)14-15)19-11-5-8-16-7-3-4-10-18(16)19;;;;/h2*3-14H,2H2,1H3;2*1H;;/q2*-1;;;2*+2/p-2.
What are the key properties of bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride?
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride has a molecular weight of 792.09 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride is sourced from PubChem (CID 18628506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).