3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride

C22H20Cl2Zr — CID 22601087

IUPAC3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCc1c(CCc2[cH-]c3ccccc3c2C)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C22H20.2ClH.Zr/c1-15-17(13-19-7-3-5-9-21(15)19)11-12-18-14-20-8-4-6-10-22(20)16(18)2;;;/h3-10,13-14H,11-12H2,1-2H3;2*1H;/q-2;;;+4/p-2
InChIKeyLPHGPNMTYVTTBK-UHFFFAOYSA-L
MW446.53 g/mol
LogP-0.16
Rot. Bonds3

About 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride

3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 22601087) has the molecular formula C22H20Cl2Zr and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID22601087
Molecular FormulaC22H20Cl2Zr
Molecular Weight446.53 g/mol
Exact Mass444.00
IUPAC Name3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCc1c(CCc2[cH-]c3ccccc3c2C)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C22H20.2ClH.Zr/c1-15-17(13-19-7-3-5-9-21(15)19)11-12-18-14-20-8-4-6-10-22(20)16(18)2;;;/h3-10,13-14H,11-12H2,1-2H3;2*1H;/q-2;;;+4/p-2
InChIKeyLPHGPNMTYVTTBK-UHFFFAOYSA-L
XLogP-0.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 5-0.16
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

Meso-ethylenebis(1-indenyl)zirconium(IV) dichloride
CID 16212518
Bis(indenyl)zirconium dichloride
CID 15789605
Ethylenebis(indenyl)zirconium dichloride
CID 15806102
Bisindenyltitanium dichloride
CID 202571
Biindane
CID 12776678
Zirconium(4+) chloride 2-methyl-1H-inden-1-ide (1/2/2)
CID 22909881
rac-Methylene-bis(3-tert-butyl-1H-inden-1-yl)zirconium dichloride
CID 87929034
Benz(a)indeno(1,2,3-cd)azulene
CID 138317
2,2'-Biindanyl
CID 142337
9H-Fluorene, ion(1-)
CID 5248810
rac-Dimethylsilylbis (2-methylindenyl) zirconium dichloride
CID 15390285
Zirconium(4+) 1,1'-(ethane-1,2-diyl)di(4,5,6,7-tetrahydroinden-3a-ide) methanide (1/1/2)
CID 91981075

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride (CID 22601087) is 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride is Cc1c(CCc2[cH-]c3ccccc3c2C)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is LPHGPNMTYVTTBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H20.2ClH.Zr/c1-15-17(13-19-7-3-5-9-21(15)19)11-12-18-14-20-8-4-6-10-22(20)16(18)2;;;/h3-10,13-14H,11-12H2,1-2H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride?
3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 446.53 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(3-methyl-1H-inden-1-id-2-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 22601087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).