dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane

C31H37Cl2Zr- — CID 174426664

IUPACdichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane
SMILESCCCCCCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C31H37.2ClH.Zr/c1-2-3-4-5-7-22-17-27-8-6-9-29(30(27)18-22)26-10-12-28(13-11-26)31-19-23-14-24(20-31)16-25(15-23)21-31;;;/h6,8-13,17-18,23-25H,2-5,7,14-16,19-21H2,1H3;2*1H;/q-1;;;+2/p-2
InChIKeyXACRLPLQAPALAS-UHFFFAOYSA-L
MW571.77 g/mol
LogP10.19
Rot. Bonds7

About dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane

dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane (PubChem CID 174426664) has the molecular formula C31H37Cl2Zr- and a molecular weight of 571.77 g/mol. Its IUPAC name is dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane.

Molecular Properties

Compound Namedichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane
PubChem CID174426664
Molecular FormulaC31H37Cl2Zr-
Molecular Weight571.77 g/mol
Exact Mass569.13
IUPAC Namedichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane
SMILESCCCCCCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C31H37.2ClH.Zr/c1-2-3-4-5-7-22-17-27-8-6-9-29(30(27)18-22)26-10-12-28(13-11-26)31-19-23-14-24(20-31)16-25(15-23)21-31;;;/h6,8-13,17-18,23-25H,2-5,7,14-16,19-21H2,1H3;2*1H;/q-1;;;+2/p-2
InChIKeyXACRLPLQAPALAS-UHFFFAOYSA-L
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
CID 174443615
bis(1-[4-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]phenyl]adamantane);dimethylsilylidenezirconium(2+);dichloride
CID 158504391
CID 87474178
CID 87474178
dimethylsilylidenezirconium(2+);1-[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-pentan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158781544
CID 22507886
CID 22507886
bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 158666164
CID 173192486
CID 173192486
CID 87508406
CID 87508406
CID 87674428
CID 87674428
CID 173133607
CID 173133607
CID 22507900
CID 22507900
bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
CID 87965673

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane?
The IUPAC name of dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane (CID 174426664) is dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane.
What is the SMILES notation for dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane?
The canonical SMILES for dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane is CCCCCCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane?
The InChIKey is XACRLPLQAPALAS-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.2ClH.Zr/c1-2-3-4-5-7-22-17-27-8-6-9-29(30(27)18-22)26-10-12-28(13-11-26)31-19-23-14-24(20-31)16-25(15-23)21-31;;;/h6,8-13,17-18,23-25H,2-5,7,14-16,19-21H2,1H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane?
dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane has a molecular weight of 571.77 g/mol, XLogP of 10.19, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;1-[4-(2-hexyl-1H-inden-1-id-4-yl)phenyl]adamantane is sourced from PubChem (CID 174426664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).