2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane

C36H56FN12O4P3 — CID 141106124

IUPAC2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane
SMILESFP(OP(Oc1cccc2n[nH]nc12)(N1CCCC1)(N1CCCC1)N1CCCC1)OP(Oc1cccc2n[nH]nc12)(N1CCCC1)(N1CCCC1)N1CCCC1
InChIInChI=1S/C36H56FN12O4P3/c37-54(52-55(44-19-1-2-20-44,45-21-3-4-22-45,46-23-5-6-24-46)50-33-17-13-15-31-35(33)40-42-38-31)53-56(47-25-7-8-26-47,48-27-9-10-28-48,49-29-11-12-30-49)51-34-18-14-16-32-36(34)41-43-39-32/h13-18H,1-12,19-30H2,(H,38,40,42)(H,39,41,43)
InChIKeyOVUHXDMJWSHGAE-UHFFFAOYSA-N
MW832.84 g/mol
LogP7.75
Rot. Bonds14

About 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane

2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane (PubChem CID 141106124) has the molecular formula C36H56FN12O4P3 and a molecular weight of 832.84 g/mol. Its IUPAC name is 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane.

Molecular Properties

Compound Name2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane
PubChem CID141106124
Molecular FormulaC36H56FN12O4P3
Molecular Weight832.84 g/mol
Exact Mass832.37
IUPAC Name2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane
SMILESFP(OP(Oc1cccc2n[nH]nc12)(N1CCCC1)(N1CCCC1)N1CCCC1)OP(Oc1cccc2n[nH]nc12)(N1CCCC1)(N1CCCC1)N1CCCC1
InChIInChI=1S/C36H56FN12O4P3/c37-54(52-55(44-19-1-2-20-44,45-21-3-4-22-45,46-23-5-6-24-46)50-33-17-13-15-31-35(33)40-42-38-31)53-56(47-25-7-8-26-47,48-27-9-10-28-48,49-29-11-12-30-49)51-34-18-14-16-32-36(34)41-43-39-32/h13-18H,1-12,19-30H2,(H,38,40,42)(H,39,41,43)
InChIKeyOVUHXDMJWSHGAE-UHFFFAOYSA-N
XLogP7.75
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.84
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane?
The IUPAC name of 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane (CID 141106124) is 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane.
What is the SMILES notation for 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane?
The canonical SMILES for 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane is FP(OP(Oc1cccc2n[nH]nc12)(N1CCCC1)(N1CCCC1)N1CCCC1)OP(Oc1cccc2n[nH]nc12)(N1CCCC1)(N1CCCC1)N1CCCC1.
What is the InChIKey of 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane?
The InChIKey is OVUHXDMJWSHGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56FN12O4P3/c37-54(52-55(44-19-1-2-20-44,45-21-3-4-22-45,46-23-5-6-24-46)50-33-17-13-15-31-35(33)40-42-38-31)53-56(47-25-7-8-26-47,48-27-9-10-28-48,49-29-11-12-30-49)51-34-18-14-16-32-36(34)41-43-39-32/h13-18H,1-12,19-30H2,(H,38,40,42)(H,39,41,43).
What are the key properties of 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane?
2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane has a molecular weight of 832.84 g/mol, XLogP of 7.75, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yloxy-[[2H-benzotriazol-4-yloxy(tripyrrolidin-1-yl)-λ5-phosphanyl]oxy-fluorophosphanyl]oxy-tripyrrolidin-1-yl-λ5-phosphane is sourced from PubChem (CID 141106124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).