1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride

C29H34Cl2Zr — CID 87674419

IUPAC1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride
SMILESCCCCc1c(C(C)(C)[c-]2cc(CCCC)c3ccccc32)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C29H34.2ClH.Zr/c1-5-7-13-21-19-28(26-18-12-11-17-23(21)26)29(3,4)27-20-22-14-9-10-16-24(22)25(27)15-8-6-2;;;/h9-12,14,16-20H,5-8,13,15H2,1-4H3;2*1H;/q-2;;;+4/p-2
InChIKeyAVVVMGNDLTXZQI-UHFFFAOYSA-L
MW544.72 g/mol
LogP2.45
Rot. Bonds8

About 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride

1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride (PubChem CID 87674419) has the molecular formula C29H34Cl2Zr and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride
PubChem CID87674419
Molecular FormulaC29H34Cl2Zr
Molecular Weight544.72 g/mol
Exact Mass542.11
IUPAC Name1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride
SMILESCCCCc1c(C(C)(C)[c-]2cc(CCCC)c3ccccc32)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C29H34.2ClH.Zr/c1-5-7-13-21-19-28(26-18-12-11-17-23(21)26)29(3,4)27-20-22-14-9-10-16-24(22)25(27)15-8-6-2;;;/h9-12,14,16-20H,5-8,13,15H2,1-4H3;2*1H;/q-2;;;+4/p-2
InChIKeyAVVVMGNDLTXZQI-UHFFFAOYSA-L
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 52.45
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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride?
The IUPAC name of 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride (CID 87674419) is 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride.
What is the SMILES notation for 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride?
The canonical SMILES for 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride is CCCCc1c(C(C)(C)[c-]2cc(CCCC)c3ccccc32)[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride?
The InChIKey is AVVVMGNDLTXZQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H34.2ClH.Zr/c1-5-7-13-21-19-28(26-18-12-11-17-23(21)26)29(3,4)27-20-22-14-9-10-16-24(22)25(27)15-8-6-2;;;/h9-12,14,16-20H,5-8,13,15H2,1-4H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride?
1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride has a molecular weight of 544.72 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3-butyl-1H-inden-1-id-2-yl)propan-2-yl]inden-3-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87674419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).