tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)

C96H96B4F4N8O16 — CID 173091345

IUPACtetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)
SMILESCO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C12H12NO.4BFO2/c8*1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;4*2-1(3)4/h8*2-10H,1H3;;;;/q8*+1;4*-2
InChIKeyAWHNYCUBAAAPTQ-UHFFFAOYSA-N
MW1737.10 g/mol
LogP4.24
Rot. Bonds16

About tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)

tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium) (PubChem CID 173091345) has the molecular formula C96H96B4F4N8O16 and a molecular weight of 1737.10 g/mol. Its IUPAC name is tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium).

Molecular Properties

Compound Nametetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)
PubChem CID173091345
Molecular FormulaC96H96B4F4N8O16
Molecular Weight1737.10 g/mol
Exact Mass1736.73
IUPAC Nametetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)
SMILESCO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C12H12NO.4BFO2/c8*1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;4*2-1(3)4/h8*2-10H,1H3;;;;/q8*+1;4*-2
InChIKeyAWHNYCUBAAAPTQ-UHFFFAOYSA-N
XLogP4.24
TPSA289.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001737.10
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)?
The IUPAC name of tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium) (CID 173091345) is tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium).
What is the SMILES notation for tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)?
The canonical SMILES for tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium) is CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.CO[n+]1ccc(-c2ccccc2)cc1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.
What is the InChIKey of tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)?
The InChIKey is AWHNYCUBAAAPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/8C12H12NO.4BFO2/c8*1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;4*2-1(3)4/h8*2-10H,1H3;;;;/q8*+1;4*-2.
What are the key properties of tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)?
tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium) has a molecular weight of 1737.10 g/mol, XLogP of 4.24, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium) is sourced from PubChem (CID 173091345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).