carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)

C35H49Zr — CID 161496120

IUPACcarbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)
SMILESC=C.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.[CH3-].[Zr+3]
InChIInChI=1S/2C16H21.C2H4.CH3.Zr/c2*1-10(2)13-8-14-6-12(5)7-16(14)15(9-13)11(3)4;1-2;;/h2*6-11H,1-5H3;1-2H2;1H3;/q2*-1;;-1;+3
InChIKeyWGFOVWAYHRNFLZ-UHFFFAOYSA-N
MW561.00 g/mol
LogP11.48
Rot. Bonds4

About carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)

carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+) (PubChem CID 161496120) has the molecular formula C35H49Zr and a molecular weight of 561.00 g/mol. Its IUPAC name is carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+).

Molecular Properties

Compound Namecarbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)
PubChem CID161496120
Molecular FormulaC35H49Zr
Molecular Weight561.00 g/mol
Exact Mass559.29
IUPAC Namecarbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)
SMILESC=C.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.[CH3-].[Zr+3]
InChIInChI=1S/2C16H21.C2H4.CH3.Zr/c2*1-10(2)13-8-14-6-12(5)7-16(14)15(9-13)11(3)4;1-2;;/h2*6-11H,1-5H3;1-2H2;1H3;/q2*-1;;-1;+3
InChIKeyWGFOVWAYHRNFLZ-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)?
The IUPAC name of carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+) (CID 161496120) is carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+).
What is the SMILES notation for carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)?
The canonical SMILES for carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+) is C=C.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.Cc1cc2c(C(C)C)cc(C(C)C)cc2[cH-]1.[CH3-].[Zr+3].
What is the InChIKey of carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)?
The InChIKey is WGFOVWAYHRNFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21.C2H4.CH3.Zr/c2*1-10(2)13-8-14-6-12(5)7-16(14)15(9-13)11(3)4;1-2;;/h2*6-11H,1-5H3;1-2H2;1H3;/q2*-1;;-1;+3.
What are the key properties of carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+)?
carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+) has a molecular weight of 561.00 g/mol, XLogP of 11.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethene;bis(2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide);zirconium(3+) is sourced from PubChem (CID 161496120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).