4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium

C21H17Cl2F6Zr- — CID 87884094

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium
SMILESCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C21H17F6.2ClH.Zr/c1-3-4-13-7-14-6-5-12(2)19(18(14)8-13)15-9-16(20(22,23)24)11-17(10-15)21(25,26)27;;;/h5-11H,3-4H2,1-2H3;2*1H;/q-1;;;+2/p-2
InChIKeyJVMFYLNHYPXZIC-UHFFFAOYSA-L
MW545.49 g/mol
LogP8.90
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium

4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium (PubChem CID 87884094) has the molecular formula C21H17Cl2F6Zr- and a molecular weight of 545.49 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium
PubChem CID87884094
Molecular FormulaC21H17Cl2F6Zr-
Molecular Weight545.49 g/mol
Exact Mass542.97
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium
SMILESCCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C21H17F6.2ClH.Zr/c1-3-4-13-7-14-6-5-12(2)19(18(14)8-13)15-9-16(20(22,23)24)11-17(10-15)21(25,26)27;;;/h5-11H,3-4H2,1-2H3;2*1H;/q-1;;;+2/p-2
InChIKeyJVMFYLNHYPXZIC-UHFFFAOYSA-L
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 58.90
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-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium (CID 87884094) is 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium is CCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium?
The InChIKey is JVMFYLNHYPXZIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H17F6.2ClH.Zr/c1-3-4-13-7-14-6-5-12(2)19(18(14)8-13)15-9-16(20(22,23)24)11-17(10-15)21(25,26)27;;;/h5-11H,3-4H2,1-2H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium?
4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium has a molecular weight of 545.49 g/mol, XLogP of 8.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-propyl-1H-inden-1-ide;dichlorozirconium is sourced from PubChem (CID 87884094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).