dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)

C70H103BF6N2O5 — CID 139778332

IUPACdioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)
SMILESFC(F)(F)CCCCCCCCCCCCCCCCCCO[n+]1ccccc1.FC(F)(F)CCCCCCCCCCCCCCCCCCO[n+]1ccccc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C24H41F3NO.C22H21BO3/c2*25-24(26,27)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-28-21-17-15-18-22-28;24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h2*15,17-18,21-22H,1-14,16,19-20,23H2;1-9,11-16H,10,17-18H2/q2*+1;-2
InChIKeyLDHFTHJPOGPQEQ-UHFFFAOYSA-N
MW1177.40 g/mol
LogP17.72
Rot. Bonds46

About dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium) (PubChem CID 139778332) has the molecular formula C70H103BF6N2O5 and a molecular weight of 1177.40 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)
PubChem CID139778332
Molecular FormulaC70H103BF6N2O5
Molecular Weight1177.40 g/mol
Exact Mass1176.79
IUPAC Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)
SMILESFC(F)(F)CCCCCCCCCCCCCCCCCCO[n+]1ccccc1.FC(F)(F)CCCCCCCCCCCCCCCCCCO[n+]1ccccc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C24H41F3NO.C22H21BO3/c2*25-24(26,27)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-28-21-17-15-18-22-28;24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h2*15,17-18,21-22H,1-14,16,19-20,23H2;1-9,11-16H,10,17-18H2/q2*+1;-2
InChIKeyLDHFTHJPOGPQEQ-UHFFFAOYSA-N
XLogP17.72
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.40
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)?
The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium) (CID 139778332) is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium).
What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)?
The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium) is FC(F)(F)CCCCCCCCCCCCCCCCCCO[n+]1ccccc1.FC(F)(F)CCCCCCCCCCCCCCCCCCO[n+]1ccccc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)?
The InChIKey is LDHFTHJPOGPQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H41F3NO.C22H21BO3/c2*25-24(26,27)20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23-29-28-21-17-15-18-22-28;24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h2*15,17-18,21-22H,1-14,16,19-20,23H2;1-9,11-16H,10,17-18H2/q2*+1;-2.
What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium)?
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium) has a molecular weight of 1177.40 g/mol, XLogP of 17.72, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-(19,19,19-trifluorononadecoxy)pyridin-1-ium) is sourced from PubChem (CID 139778332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).