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

C28H35Zr- — CID 172853160

IUPAC4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.[Zr]
InChIInChI=1S/C28H35.Zr/c1-5-28(16-9-6-10-17-28)20-21-18-22-12-11-14-23(25(22)19-21)24-13-7-8-15-26(24)27(2,3)4;/h7-8,11-15,18-19H,5-6,9-10,16-17,20H2,1-4H3;/q-1;
InChIKeyTVYGBYLIQNHUOP-UHFFFAOYSA-N
MW462.81 g/mol
LogP8.42
Rot. Bonds4

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

4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium (PubChem CID 172853160) has the molecular formula C28H35Zr- and a molecular weight of 462.81 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium.

Molecular Properties

Compound Name4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
PubChem CID172853160
Molecular FormulaC28H35Zr-
Molecular Weight462.81 g/mol
Exact Mass461.18
IUPAC Name4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium
SMILESCCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.[Zr]
InChIInChI=1S/C28H35.Zr/c1-5-28(16-9-6-10-17-28)20-21-18-22-12-11-14-23(25(22)19-21)24-13-7-8-15-26(24)27(2,3)4;/h7-8,11-15,18-19H,5-6,9-10,16-17,20H2,1-4H3;/q-1;
InChIKeyTVYGBYLIQNHUOP-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.81
LogP ≤ 58.42
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

4-(2-tert-butylphenyl)-2-[(1-ethylcyclopentyl)methyl]-1H-inden-1-ide;zirconium
CID 150547079
CID 87381627
CID 87381627
bis(4-(2-tert-butylphenyl)-2-[(1-ethylcyclooctyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 159406845
CID 87381832
CID 87381832
CID 87381425
CID 87381425
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohex-3-en-1-yl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 89453384
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377
CID 87381421
CID 87381421
CID 87381909
CID 87381909
CID 173068360
CID 173068360
CID 87381333
CID 87381333
CID 87381374
CID 87381374

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium?
The IUPAC name of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium (CID 172853160) is 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium.
What is the SMILES notation for 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium?
The canonical SMILES for 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium is CCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)CCCCC1.[Zr].
What is the InChIKey of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium?
The InChIKey is TVYGBYLIQNHUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35.Zr/c1-5-28(16-9-6-10-17-28)20-21-18-22-12-11-14-23(25(22)19-21)24-13-7-8-15-26(24)27(2,3)4;/h7-8,11-15,18-19H,5-6,9-10,16-17,20H2,1-4H3;/q-1;.
What are the key properties of 4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium?
4-(2-tert-butylphenyl)-2-[(1-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium has a molecular weight of 462.81 g/mol, XLogP of 8.42, 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-ethylcyclohexyl)methyl]-1H-inden-1-ide;zirconium is sourced from PubChem (CID 172853160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).