lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium

C44H81Cl5LiZr2 — CID 162272221

About lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium

lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium (PubChem CID 162272221) has the molecular formula C44H81Cl5LiZr2 and a molecular weight of 976.79 g/mol. Its IUPAC name is lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium.

Molecular Properties

• Compound Name: lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium
• PubChem CID: 162272221
• Molecular Formula: C44H81Cl5LiZr2
• Molecular Weight: 976.79 g/mol
• Exact Mass: 971.30
• IUPAC Name: lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium
• SMILES: C.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.CC1CCC2C=CC=CC12.CC1CCC2C=CC=CC12.Cl[Zr+2]Cl.Cl[Zr](Cl)Cl.[CH3-].[CH3-].[CH3-].[Li+]
• InChI: InChI=1S/2C10H14.2C10H20.CH4.3CH3.5ClH.Li.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;;;;/h2*2-5,8-10H,6-7H2,1H3;2*6-10H,1-5H3;1H4;3*1H3;5*1H;;;/q;;;;;3*-1;;;;;;+1;+3;+4/p-5
• InChIKey: JYUWQGUKAUEZFO-UHFFFAOYSA-I
• XLogP: 14.34
• TPSA: 0.00 Ų
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.79
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium?

The IUPAC name of lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium (CID 162272221) is lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium.

What is the SMILES notation for lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium?

The canonical SMILES for lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium is C.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.CC1CCC2C=CC=CC12.CC1CCC2C=CC=CC12.Cl[Zr+2]Cl.Cl[Zr](Cl)Cl.[CH3-].[CH3-].[CH3-].[Li+].

What is the InChIKey of lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium?

The InChIKey is JYUWQGUKAUEZFO-UHFFFAOYSA-I. The full InChI is InChI=1S/2C10H14.2C10H20.CH4.3CH3.5ClH.Li.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;;;;/h2*2-5,8-10H,6-7H2,1H3;2*6-10H,1-5H3;1H4;3*1H3;5*1H;;;/q;;;;;3*-1;;;;;;+1;+3;+4/p-5.

What are the key properties of lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium?

lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium has a molecular weight of 976.79 g/mol, XLogP of 14.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium is sourced from PubChem (CID 162272221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).