(3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+)

C37H59ISi2Zr — CID 162298128

About (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+)

(3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+) (PubChem CID 162298128) has the molecular formula C37H59ISi2Zr and a molecular weight of 778.18 g/mol. Its IUPAC name is (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+).

Molecular Properties

• Compound Name: (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+)
• PubChem CID: 162298128
• Molecular Formula: C37H59ISi2Zr
• Molecular Weight: 778.18 g/mol
• Exact Mass: 776.22
• IUPAC Name: (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+)
• SMILES: CCCCC1CCC([SiH](c2ccccc2)[SiH](c2ccccc2)C2CCC3C(I)C4CCCC4CC32)C1.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4]
• InChI: InChI=1S/C33H47ISi2.4CH3.Zr/c1-2-3-11-24-18-19-28(22-24)35(26-13-6-4-7-14-26)36(27-15-8-5-9-16-27)32-21-20-30-31(32)23-25-12-10-17-29(25)33(30)34;;;;;/h4-9,13-16,24-25,28-33,35-36H,2-3,10-12,17-23H2,1H3;4*1H3;/q;4*-1;+4
• InChIKey: VUOLNIJANSSSNG-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.18
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+)?

The IUPAC name of (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+) (CID 162298128) is (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+).

What is the SMILES notation for (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+)?

The canonical SMILES for (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+) is CCCCC1CCC([SiH](c2ccccc2)[SiH](c2ccccc2)C2CCC3C(I)C4CCCC4CC32)C1.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].

What is the InChIKey of (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+)?

The InChIKey is VUOLNIJANSSSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ISi2.4CH3.Zr/c1-2-3-11-24-18-19-28(22-24)35(26-13-6-4-7-14-26)36(27-15-8-5-9-16-27)32-21-20-30-31(32)23-25-12-10-17-29(25)33(30)34;;;;;/h4-9,13-16,24-25,28-33,35-36H,2-3,10-12,17-23H2,1H3;4*1H3;/q;4*-1;+4.

What are the key properties of (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+)?

(3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+) has a molecular weight of 778.18 g/mol, XLogP of 9.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3-butylcyclopentyl)-[(4-iodo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-phenylsilyl]-phenylsilane;carbanide;zirconium(4+) is sourced from PubChem (CID 162298128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).