carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+)

C46H57BOZr+2 — CID 23231736

About carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+)

carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+) (PubChem CID 23231736) has the molecular formula C46H57BOZr+2 and a molecular weight of 728.00 g/mol. Its IUPAC name is carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+).

Molecular Properties

• Compound Name: carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+)
• PubChem CID: 23231736
• Molecular Formula: C46H57BOZr+2
• Molecular Weight: 728.00 g/mol
• Exact Mass: 726.35
• IUPAC Name: carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+)
• SMILES: C1CCOC1.CC(C)(C1CCCC1)C1CCC2C=CC=CC21.[CH3-].[Zr+4].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H20B.C17H26.C4H8O.CH3.Zr/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-17(2,14-8-4-5-9-14)16-12-11-13-7-3-6-10-15(13)16;1-2-4-5-3-1;;/h1-20H;3,6-7,10,13-16H,4-5,8-9,11-12H2,1-2H3;1-4H2;1H3;/q-1;;;-1;+4
• InChIKey: IZYWFQJCFHRKAA-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.00
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+)?

The IUPAC name of carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+) (CID 23231736) is carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+).

What is the SMILES notation for carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+)?

The canonical SMILES for carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+) is C1CCOC1.CC(C)(C1CCCC1)C1CCC2C=CC=CC21.[CH3-].[Zr+4].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+)?

The InChIKey is IZYWFQJCFHRKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C17H26.C4H8O.CH3.Zr/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-17(2,14-8-4-5-9-14)16-12-11-13-7-3-6-10-15(13)16;1-2-4-5-3-1;;/h1-20H;3,6-7,10,13-16H,4-5,8-9,11-12H2,1-2H3;1-4H2;1H3;/q-1;;;-1;+4.

What are the key properties of carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+)?

carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+) has a molecular weight of 728.00 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;1-(2-cyclopentylpropan-2-yl)-2,3,3a,7a-tetrahydro-1H-indene;oxolane;tetraphenylboranuide;zirconium(4+) is sourced from PubChem (CID 23231736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).