1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium

C22H30Cl2OZr — CID 88523648

IUPAC1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium
SMILESCCO.ClC1(CCC2(Cl)C=CC3=C2CCCC3)C=CC2=C1CCCC2.[Zr]
InChIInChI=1S/C20H24Cl2.C2H6O.Zr/c21-19(11-9-15-5-1-3-7-17(15)19)13-14-20(22)12-10-16-6-2-4-8-18(16)20;1-2-3;/h9-12H,1-8,13-14H2;3H,2H2,1H3;
InChIKeyQXORVXVDGZWGOA-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.60
Rot. Bonds3

About 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium

1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium (PubChem CID 88523648) has the molecular formula C22H30Cl2OZr and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium.

Molecular Properties

Compound Name1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium
PubChem CID88523648
Molecular FormulaC22H30Cl2OZr
Molecular Weight472.61 g/mol
Exact Mass470.07
IUPAC Name1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium
SMILESCCO.ClC1(CCC2(Cl)C=CC3=C2CCCC3)C=CC2=C1CCCC2.[Zr]
InChIInChI=1S/C20H24Cl2.C2H6O.Zr/c21-19(11-9-15-5-1-3-7-17(15)19)13-14-20(22)12-10-16-6-2-4-8-18(16)20;1-2-3;/h9-12H,1-8,13-14H2;3H,2H2,1H3;
InChIKeyQXORVXVDGZWGOA-UHFFFAOYSA-N
XLogP6.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium?
The IUPAC name of 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium (CID 88523648) is 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium.
What is the SMILES notation for 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium?
The canonical SMILES for 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium is CCO.ClC1(CCC2(Cl)C=CC3=C2CCCC3)C=CC2=C1CCCC2.[Zr].
What is the InChIKey of 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium?
The InChIKey is QXORVXVDGZWGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2.C2H6O.Zr/c21-19(11-9-15-5-1-3-7-17(15)19)13-14-20(22)12-10-16-6-2-4-8-18(16)20;1-2-3;/h9-12H,1-8,13-14H2;3H,2H2,1H3;.
What are the key properties of 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium?
1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium has a molecular weight of 472.61 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-(1-chloro-4,5,6,7-tetrahydroinden-1-yl)ethyl]-4,5,6,7-tetrahydroindene;ethanol;zirconium is sourced from PubChem (CID 88523648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).