2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium

C24H29Cl2Zr- — CID 87884167

IUPAC2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium
SMILESCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1C(C)C.Cl[Zr]Cl
InChIInChI=1S/C24H29.2ClH.Zr/c1-6-17(5)20-14-19-13-12-18(7-2)24(23(19)15-20)22-11-9-8-10-21(22)16(3)4;;;/h8-17H,6-7H2,1-5H3;2*1H;/q-1;;;+2/p-2
InChIKeyQJYHZEMHFNNCTF-UHFFFAOYSA-L
MW479.63 g/mol
LogP8.80
Rot. Bonds5

About 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium

2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium (PubChem CID 87884167) has the molecular formula C24H29Cl2Zr- and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium
PubChem CID87884167
Molecular FormulaC24H29Cl2Zr-
Molecular Weight479.63 g/mol
Exact Mass477.07
IUPAC Name2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium
SMILESCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1C(C)C.Cl[Zr]Cl
InChIInChI=1S/C24H29.2ClH.Zr/c1-6-17(5)20-14-19-13-12-18(7-2)24(23(19)15-20)22-11-9-8-10-21(22)16(3)4;;;/h8-17H,6-7H2,1-5H3;2*1H;/q-1;;;+2/p-2
InChIKeyQJYHZEMHFNNCTF-UHFFFAOYSA-L
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 58.80
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 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium (CID 87884167) is 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium is CCc1ccc2[cH-]c(C(C)CC)cc2c1-c1ccccc1C(C)C.Cl[Zr]Cl.
What is the InChIKey of 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium?
The InChIKey is QJYHZEMHFNNCTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.2ClH.Zr/c1-6-17(5)20-14-19-13-12-18(7-2)24(23(19)15-20)22-11-9-8-10-21(22)16(3)4;;;/h8-17H,6-7H2,1-5H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium?
2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium has a molecular weight of 479.63 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium is sourced from PubChem (CID 87884167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).