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

C168H136B4F4O24 — CID 173134246

IUPACoctakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)
SMILESO=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
InChIInChI=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
InChIKeyTVPQFNFIMZWCRS-UHFFFAOYSA-N
MW2658.15 g/mol
LogP33.96
Rot. Bonds16

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 Nameoctakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)
PubChem CID173134246
Molecular FormulaC168H136B4F4O24
Molecular Weight2658.15 g/mol
Exact Mass2656.97
IUPAC Nameoctakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)
SMILESO=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
InChIInChI=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
InChIKeyTVPQFNFIMZWCRS-UHFFFAOYSA-N
XLogP33.96
TPSA411.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002658.15
LogP ≤ 533.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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).