2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride

C19H36BCl4PZr-2 — CID 162294944

About 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride

2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride (PubChem CID 162294944) has the molecular formula C19H36BCl4PZr-2 and a molecular weight of 539.32 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride.

Molecular Properties

• Compound Name: 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride
• PubChem CID: 162294944
• Molecular Formula: C19H36BCl4PZr-2
• Molecular Weight: 539.32 g/mol
• Exact Mass: 536.05
• IUPAC Name: 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride
• SMILES: CP(C)C1CCC2C=CC=CC21.C[BH-](Cl)C1CCCC1.Cl[Zr+2]Cl.[CH3-].[CH3-].[Cl-]
• InChI: InChI=1S/C11H17P.C6H13BCl.2CH3.3ClH.Zr/c1-12(2)11-8-7-9-5-3-4-6-10(9)11;1-7(8)6-4-2-3-5-6;;;;;;/h3-6,9-11H,7-8H2,1-2H3;6-7H,2-5H2,1H3;2*1H3;3*1H;/q;3*-1;;;;+4/p-3
• InChIKey: MQXIUJKVLZSODU-UHFFFAOYSA-K
• XLogP: 5.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride?

The IUPAC name of 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride (CID 162294944) is 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride.

What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride?

The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride is CP(C)C1CCC2C=CC=CC21.C[BH-](Cl)C1CCCC1.Cl[Zr+2]Cl.[CH3-].[CH3-].[Cl-].

What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride?

The InChIKey is MQXIUJKVLZSODU-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H17P.C6H13BCl.2CH3.3ClH.Zr/c1-12(2)11-8-7-9-5-3-4-6-10(9)11;1-7(8)6-4-2-3-5-6;;;;;;/h3-6,9-11H,7-8H2,1-2H3;6-7H,2-5H2,1H3;2*1H3;3*1H;/q;3*-1;;;;+4/p-3.

What are the key properties of 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride?

2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride has a molecular weight of 539.32 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane;carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);chloride is sourced from PubChem (CID 162294944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).