carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene

C22H36Cl2S2Zr — CID 162287632

About carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene

carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene (PubChem CID 162287632) has the molecular formula C22H36Cl2S2Zr and a molecular weight of 526.79 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene.

Molecular Properties

• Compound Name: carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene
• PubChem CID: 162287632
• Molecular Formula: C22H36Cl2S2Zr
• Molecular Weight: 526.79 g/mol
• Exact Mass: 524.07
• IUPAC Name: carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene
• SMILES: CC1=CC2C3C=C(C)SC3C(C(C)(C)C3CCC(C)C3)C2S1.Cl[Zr+2]Cl.[CH3-].[CH3-]
• InChI: InChI=1S/C20H30S2.2CH3.2ClH.Zr/c1-11-6-7-14(8-11)20(4,5)17-18-15(9-12(2)21-18)16-10-13(3)22-19(16)17;;;;;/h9-11,14-19H,6-8H2,1-5H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
• InChIKey: MMKCKLLAMPCGCE-UHFFFAOYSA-L
• XLogP: 8.63
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.79
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene?

The IUPAC name of carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene (CID 162287632) is carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene.

What is the SMILES notation for carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene?

The canonical SMILES for carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene is CC1=CC2C3C=C(C)SC3C(C(C)(C)C3CCC(C)C3)C2S1.Cl[Zr+2]Cl.[CH3-].[CH3-].

What is the InChIKey of carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene?

The InChIKey is MMKCKLLAMPCGCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30S2.2CH3.2ClH.Zr/c1-11-6-7-14(8-11)20(4,5)17-18-15(9-12(2)21-18)16-10-13(3)22-19(16)17;;;;;/h9-11,14-19H,6-8H2,1-5H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.

What are the key properties of carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene?

carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene has a molecular weight of 526.79 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;dichlorozirconium(2+);4,10-dimethyl-7-[2-(3-methylcyclopentyl)propan-2-yl]-5,9-dithiatricyclo[6.3.0.02,6]undeca-3,10-diene is sourced from PubChem (CID 162287632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).