1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium

C23H25Zr- — CID 162275229

IUPAC1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium
SMILESC1=CC(CCC2C=Cc3ccccc32)c2ccccc21.C[CH-]C.[Zr]
InChIInChI=1S/C20H18.C3H7.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;1-3-2;/h1-12,17-18H,13-14H2;3H,1-2H3;/q;-1;
InChIKeyAUZZKZPOUJWQIW-UHFFFAOYSA-N
MW392.68 g/mol
LogP6.62
Rot. Bonds3

About 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium

1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium (PubChem CID 162275229) has the molecular formula C23H25Zr- and a molecular weight of 392.68 g/mol. Its IUPAC name is 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium.

Molecular Properties

Compound Name1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium
PubChem CID162275229
Molecular FormulaC23H25Zr-
Molecular Weight392.68 g/mol
Exact Mass391.10
IUPAC Name1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium
SMILESC1=CC(CCC2C=Cc3ccccc32)c2ccccc21.C[CH-]C.[Zr]
InChIInChI=1S/C20H18.C3H7.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;1-3-2;/h1-12,17-18H,13-14H2;3H,1-2H3;/q;-1;
InChIKeyAUZZKZPOUJWQIW-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.68
LogP ≤ 56.62
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

1-butyl-1H-indene;zirconium
CID 175289141
CID 162143943
CID 162143943
2-(1H-inden-1-yl)ethanol
CID 23288751
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CID 141205215
1-pentyl-1H-indene;zirconium(3+);dichloride
CID 87676911
dichloro-[2-(1H-inden-1-yl)ethyl]silane
CID 137328288
1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene
CID 87934376
1H-inden-1-ylmethanamine;hydrochloride
CID 67915005
4-[2-(1H-inden-1-yl)ethyl]piperidine;hydrochloride
CID 20520183
1-[4-(1H-inden-1-yl)-2-methylbutyl]-1H-indene;zirconium(3+);dichloride
CID 87676970
1-methanidyl-1H-indene;1-pentyl-1H-indene;zirconium(2+)
CID 173133840
CID 101470724
CID 101470724

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium?
The IUPAC name of 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium (CID 162275229) is 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium.
What is the SMILES notation for 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium?
The canonical SMILES for 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium is C1=CC(CCC2C=Cc3ccccc32)c2ccccc21.C[CH-]C.[Zr].
What is the InChIKey of 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium?
The InChIKey is AUZZKZPOUJWQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.C3H7.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;1-3-2;/h1-12,17-18H,13-14H2;3H,1-2H3;/q;-1;.
What are the key properties of 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium?
1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium has a molecular weight of 392.68 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-inden-1-yl)ethyl]-1H-indene;propane;zirconium is sourced from PubChem (CID 162275229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).