1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride

C27H28Cl2Zr — CID 173316924

IUPAC1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride
SMILESC#CCCCCCC(C)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C27H28.2ClH.Zr/c1-3-4-5-6-11-20-27(2,25-18-16-21-12-7-9-14-23(21)25)26-19-17-22-13-8-10-15-24(22)26;;;/h1,7-10,12-19,23,26H,4-6,11,20H2,2H3;2*1H;/q;;;+2/p-2
InChIKeyDGXDNNJQTOVNAG-UHFFFAOYSA-L
MW514.65 g/mol
LogP1.00
Rot. Bonds7

About 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride

1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride (PubChem CID 173316924) has the molecular formula C27H28Cl2Zr and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride.

Molecular Properties

Compound Name1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride
PubChem CID173316924
Molecular FormulaC27H28Cl2Zr
Molecular Weight514.65 g/mol
Exact Mass512.06
IUPAC Name1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride
SMILESC#CCCCCCC(C)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C27H28.2ClH.Zr/c1-3-4-5-6-11-20-27(2,25-18-16-21-12-7-9-14-23(21)25)26-19-17-22-13-8-10-15-24(22)26;;;/h1,7-10,12-19,23,26H,4-6,11,20H2,2H3;2*1H;/q;;;+2/p-2
InChIKeyDGXDNNJQTOVNAG-UHFFFAOYSA-L
XLogP1.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride with MolForge

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Related Compounds

4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride
CID 173219805
1-[2-(1H-inden-1-yl)non-8-yn-2-yl]-1H-indene
CID 18927453
1-(2-cyclopenta-1,3-dien-1-ylhept-6-yn-2-yl)-1H-indene
CID 18927480
1-[2-(1H-inden-1-yl)hex-5-yn-2-yl]-1H-indene
CID 59397611
[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
CID 173219967
[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
CID 173220017
4-cyclopenta-1,3-dien-1-yl-4-(1H-inden-1-yl)pentan-1-ol
CID 18622744
1-(7aH-inden-1-yl)-1H-indene
CID 173019299
1-[tris(1H-inden-1-yl)methyl]-1H-indene
CID 57113891
1-(2-fluoropropan-2-yl)-1H-indene
CID 139709792
(1S,2S)-2-pent-4-ynyl-1,2-dihydronaphthalen-1-ol
CID 101135942
1-(1-cyclopenta-2,4-dien-1-yl-1-phenylethyl)-1H-indene
CID 139709796

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride?
The IUPAC name of 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride (CID 173316924) is 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride.
What is the SMILES notation for 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride?
The canonical SMILES for 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride is C#CCCCCCC(C)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride?
The InChIKey is DGXDNNJQTOVNAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H28.2ClH.Zr/c1-3-4-5-6-11-20-27(2,25-18-16-21-12-7-9-14-23(21)25)26-19-17-22-13-8-10-15-24(22)26;;;/h1,7-10,12-19,23,26H,4-6,11,20H2,2H3;2*1H;/q;;;+2/p-2.
What are the key properties of 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride?
1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride has a molecular weight of 514.65 g/mol, XLogP of 1.00, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride is sourced from PubChem (CID 173316924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).