4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium

C27H33Zr- — CID 150547079

IUPAC4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCC1.[Zr]
InChIInChI=1S/C27H33.Zr/c1-5-27(15-8-9-16-27)19-20-17-21-11-10-13-22(24(21)18-20)23-12-6-7-14-25(23)26(2,3)4;/h6-7,10-14,17-18H,5,8-9,15-16,19H2,1-4H3;/q-1;
InChIKeyWYDFMKMXPQEZHL-UHFFFAOYSA-N
MW448.79 g/mol
LogP8.03
Rot. Bonds4

About 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium

4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium (PubChem CID 150547079) has the molecular formula C27H33Zr- and a molecular weight of 448.79 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium.

Molecular Properties

Compound Name4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
PubChem CID150547079
Molecular FormulaC27H33Zr-
Molecular Weight448.79 g/mol
Exact Mass447.16
IUPAC Name4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCC1.[Zr]
InChIInChI=1S/C27H33.Zr/c1-5-27(15-8-9-16-27)19-20-17-21-11-10-13-22(24(21)18-20)23-12-6-7-14-25(23)26(2,3)4;/h6-7,10-14,17-18H,5,8-9,15-16,19H2,1-4H3;/q-1;
InChIKeyWYDFMKMXPQEZHL-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.79
LogP ≤ 58.03
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium?
The IUPAC name of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium (CID 150547079) is 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium.
What is the SMILES notation for 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium?
The canonical SMILES for 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium is CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCC1.[Zr].
What is the InChIKey of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium?
The InChIKey is WYDFMKMXPQEZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33.Zr/c1-5-27(15-8-9-16-27)19-20-17-21-11-10-13-22(24(21)18-20)23-12-6-7-14-25(23)26(2,3)4;/h6-7,10-14,17-18H,5,8-9,15-16,19H2,1-4H3;/q-1;.
What are the key properties of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium?
4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium has a molecular weight of 448.79 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium is sourced from PubChem (CID 150547079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).