[fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane

C34H54BFN14O4P2 — CID 176719436

IUPAC[fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane
SMILESFB(OP(On1nnc2cccnc21)(N1CCCC1)(N1CCCC1)N1CCCC1)OP(On1nnc2cccnc21)(N1CCCC1)(N1CCCC1)N1CCCC1
InChIInChI=1S/C34H54BFN14O4P2/c36-35(51-55(43-19-1-2-20-43,44-21-3-4-22-44,45-23-5-6-24-45)53-49-33-31(39-41-49)15-13-17-37-33)52-56(46-25-7-8-26-46,47-27-9-10-28-47,48-29-11-12-30-48)54-50-34-32(40-42-50)16-14-18-38-34/h13-18H,1-12,19-30H2
InChIKeyKLGMNFPPMLWRKC-UHFFFAOYSA-N
MW814.66 g/mol
LogP4.34
Rot. Bonds14

About [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane

[fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane (PubChem CID 176719436) has the molecular formula C34H54BFN14O4P2 and a molecular weight of 814.66 g/mol. Its IUPAC name is [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane.

Molecular Properties

Compound Name[fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane
PubChem CID176719436
Molecular FormulaC34H54BFN14O4P2
Molecular Weight814.66 g/mol
Exact Mass814.40
IUPAC Name[fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane
SMILESFB(OP(On1nnc2cccnc21)(N1CCCC1)(N1CCCC1)N1CCCC1)OP(On1nnc2cccnc21)(N1CCCC1)(N1CCCC1)N1CCCC1
InChIInChI=1S/C34H54BFN14O4P2/c36-35(51-55(43-19-1-2-20-43,44-21-3-4-22-44,45-23-5-6-24-45)53-49-33-31(39-41-49)15-13-17-37-33)52-56(46-25-7-8-26-46,47-27-9-10-28-47,48-29-11-12-30-48)54-50-34-32(40-42-50)16-14-18-38-34/h13-18H,1-12,19-30H2
InChIKeyKLGMNFPPMLWRKC-UHFFFAOYSA-N
XLogP4.34
TPSA143.56 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.66
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane with MolForge

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Related Compounds

pyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)phosphanium
CID 58602324
triazolo[4,5-b]pyridin-3-yl acetate
CID 18737155
tri(pyrrol-1-yl)-(triazolo[4,5-b]pyridin-3-yloxy)phosphanium
CID 175569203
triazolo[4,5-b]pyridin-3-ylmethanol
CID 141117967
triazolo[4,5-b]pyridin-3-yl prop-2-enoate
CID 154003219
5-pyrrolidin-1-ylquinoline
CID 118731129
5-piperidin-1-ylquinoline
CID 12887802
pyrrolidin-1-yl-[3-(triazolo[4,5-b]pyridin-3-yl)phenyl]methanone
CID 53069710
3-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]pyridine
CID 13359275
dimethylamino-dimethyl-(triazolo[4,5-b]pyridin-3-yloxymethyl)azanium hexafluorophosphate
CID 162327826
3-[(1-phenyltriazol-4-yl)methoxy]triazolo[4,5-b]pyridine
CID 175666460
triazolo[4,5-b]pyridin-3-yl 1,2,3,4-tetrahydroquinoline-7-carboxylate
CID 153388660

Frequently Asked Questions

What is the IUPAC name of [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane?
The IUPAC name of [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane (CID 176719436) is [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane.
What is the SMILES notation for [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane?
The canonical SMILES for [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane is FB(OP(On1nnc2cccnc21)(N1CCCC1)(N1CCCC1)N1CCCC1)OP(On1nnc2cccnc21)(N1CCCC1)(N1CCCC1)N1CCCC1.
What is the InChIKey of [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane?
The InChIKey is KLGMNFPPMLWRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54BFN14O4P2/c36-35(51-55(43-19-1-2-20-43,44-21-3-4-22-44,45-23-5-6-24-45)53-49-33-31(39-41-49)15-13-17-37-33)52-56(46-25-7-8-26-46,47-27-9-10-28-47,48-29-11-12-30-48)54-50-34-32(40-42-50)16-14-18-38-34/h13-18H,1-12,19-30H2.
What are the key properties of [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane?
[fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane has a molecular weight of 814.66 g/mol, XLogP of 4.34, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-[tripyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphanyl]oxyboranyl]oxy-tripyrrolidin-1-yl-(triazolo[4,5-b]pyridin-3-yloxy)-λ5-phosphane is sourced from PubChem (CID 176719436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).