(3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+)

C31H54Cl2Si2Zr — CID 162298623

About (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+)

(3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+) (PubChem CID 162298623) has the molecular formula C31H54Cl2Si2Zr and a molecular weight of 645.08 g/mol. Its IUPAC name is (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+).

Molecular Properties

• Compound Name: (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+)
• PubChem CID: 162298623
• Molecular Formula: C31H54Cl2Si2Zr
• Molecular Weight: 645.08 g/mol
• Exact Mass: 642.22
• IUPAC Name: (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+)
• SMILES: CCCCC1CCC([SiH](C)[SiH](C)C2CCC3C2CC2CCCC2C3c2ccccc2)C1.Cl[Zr+2]Cl.[CH3-].[CH3-]
• InChI: InChI=1S/C29H48Si2.2CH3.2ClH.Zr/c1-4-5-10-21-15-16-24(19-21)30(2)31(3)28-18-17-26-27(28)20-23-13-9-14-25(23)29(26)22-11-7-6-8-12-22;;;;;/h6-8,11-12,21,23-31H,4-5,9-10,13-20H2,1-3H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
• InChIKey: YXWWINTXOWEEOJ-UHFFFAOYSA-L
• XLogP: 10.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.08
LogP ≤ 5	10.42
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'}

Frequently Asked Questions

What is the IUPAC name of (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+)?

The IUPAC name of (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+) (CID 162298623) is (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+).

What is the SMILES notation for (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+)?

The canonical SMILES for (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+) is CCCCC1CCC([SiH](C)[SiH](C)C2CCC3C2CC2CCCC2C3c2ccccc2)C1.Cl[Zr+2]Cl.[CH3-].[CH3-].

What is the InChIKey of (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+)?

The InChIKey is YXWWINTXOWEEOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H48Si2.2CH3.2ClH.Zr/c1-4-5-10-21-15-16-24(19-21)30(2)31(3)28-18-17-26-27(28)20-23-13-9-14-25(23)29(26)22-11-7-6-8-12-22;;;;;/h6-8,11-12,21,23-31H,4-5,9-10,13-20H2,1-3H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.

What are the key properties of (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+)?

(3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+) has a molecular weight of 645.08 g/mol, XLogP of 10.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3-butylcyclopentyl)-methyl-[methyl-(4-phenyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)silyl]silane;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162298623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).