cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride

C24H34Cl2Zr — CID 21311144

IUPACcyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1C1[C-]=CC2=C1CCCC2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C19H29.C5H5.2ClH.Zr/c1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;1-2-4-5-3-1;;;/h9,13-14,16,18-19H,4-8,10,12H2,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2/t14-,16+,18?,19+;;;;/m0..../s1
InChIKeyLDPLRLISKQNSKI-PTRFGETCSA-L
MW484.67 g/mol
LogP0.87
Rot. Bonds2

About cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride

cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride (PubChem CID 21311144) has the molecular formula C24H34Cl2Zr and a molecular weight of 484.67 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride
PubChem CID21311144
Molecular FormulaC24H34Cl2Zr
Molecular Weight484.67 g/mol
Exact Mass482.11
IUPAC Namecyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1C1[C-]=CC2=C1CCCC2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C19H29.C5H5.2ClH.Zr/c1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;1-2-4-5-3-1;;;/h9,13-14,16,18-19H,4-8,10,12H2,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2/t14-,16+,18?,19+;;;;/m0..../s1
InChIKeyLDPLRLISKQNSKI-PTRFGETCSA-L
XLogP0.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride (CID 21311144) is cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride is CC(C)[C@H]1CC[C@H](C)C[C@H]1C1[C-]=CC2=C1CCCC2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride?
The InChIKey is LDPLRLISKQNSKI-PTRFGETCSA-L. The full InChI is InChI=1S/C19H29.C5H5.2ClH.Zr/c1-13(2)16-10-8-14(3)12-19(16)18-11-9-15-6-4-5-7-17(15)18;1-2-4-5-3-1;;;/h9,13-14,16,18-19H,4-8,10,12H2,1-3H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2/t14-,16+,18?,19+;;;;/m0..../s1.
What are the key properties of cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride?
cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride has a molecular weight of 484.67 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,2,4,5,6,7-hexahydroinden-2-ide;zirconium(4+);dichloride is sourced from PubChem (CID 21311144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).