octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)

C168H136B4F4O24 — CID 173134246

About octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)

octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane) (PubChem CID 173134246) has the molecular formula C168H136B4F4O24 and a molecular weight of 2658.15 g/mol. Its IUPAC name is octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane).

Molecular Properties

• Compound Name: octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)
• PubChem CID: 173134246
• Molecular Formula: C168H136B4F4O24
• Molecular Weight: 2658.15 g/mol
• Exact Mass: 2656.97
• IUPAC Name: octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)
• SMILES: O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
• InChI: InChI=1S/8C21H17O2.4BFO2/c8*22-19-13-7-12-17-18(15-8-3-1-4-9-15)14-20(23-21(17)19)16-10-5-2-6-11-16;4*2-1(3)4/h8*1-6,8-11,14H,7,12-13H2;;;;/q8*+1;4*-2
• InChIKey: TVPQFNFIMZWCRS-UHFFFAOYSA-N
• XLogP: 33.96
• TPSA: 411.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2658.15
LogP ≤ 5	33.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)?

The IUPAC name of octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane) (CID 173134246) is octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane).

What is the SMILES notation for octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)?

The canonical SMILES for octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane) is O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.

What is the InChIKey of octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)?

The InChIKey is TVPQFNFIMZWCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/8C21H17O2.4BFO2/c8*22-19-13-7-12-17-18(15-8-3-1-4-9-15)14-20(23-21(17)19)16-10-5-2-6-11-16;4*2-1(3)4/h8*1-6,8-11,14H,7,12-13H2;;;;/q8*+1;4*-2.

What are the key properties of octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)?

octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane) has a molecular weight of 2658.15 g/mol, XLogP of 33.96, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane) is sourced from PubChem (CID 173134246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).