dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)

C120H168F6N48O30P18 — CID 22016374

IUPACdodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
SMILESO=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1
InChIInChI=1S/12C10H13N4OP.6FH2O3P/c12*1-2-6-10-9(5-1)11-12-14(10)15-16-13-7-3-4-8-13;6*1-5(2,3)4/h12*1-2,5-6,16H,3-4,7-8H2;6*(H2,2,3,4)
InChIKeyCIMVUXDUFQXDPQ-UHFFFAOYSA-N
MW3434.49 g/mol
LogP7.07
Rot. Bonds36

About dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)

dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) (PubChem CID 22016374) has the molecular formula C120H168F6N48O30P18 and a molecular weight of 3434.49 g/mol. Its IUPAC name is dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane).

Molecular Properties

Compound Namedodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
PubChem CID22016374
Molecular FormulaC120H168F6N48O30P18
Molecular Weight3434.49 g/mol
Exact Mass3432.83
IUPAC Namedodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
SMILESO=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1
InChIInChI=1S/12C10H13N4OP.6FH2O3P/c12*1-2-6-10-9(5-1)11-12-14(10)15-16-13-7-3-4-8-13;6*1-5(2,3)4/h12*1-2,5-6,16H,3-4,7-8H2;6*(H2,2,3,4)
InChIKeyCIMVUXDUFQXDPQ-UHFFFAOYSA-N
XLogP7.07
TPSA897.30 Ų
H-Bond Donors
H-Bond Acceptors78
Rotatable Bonds36
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003434.49
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1078

Computed Properties (RDKit)

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

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Related Compounds

tris(benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium);phosphate
CID 158267543
pyrrolidin-1-yl(triazolo[4,5-b]pyridin-3-yloxy)phosphanium
CID 58602324
dodecakis(benzotriazol-1-yloxy-bis(dimethylamino)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 19037436
benzotriazol-1-ylperoxy(fluoro)phosphinic acid;[fluoro(hydroxy)phosphoryl]oxy-tripyrrolidin-1-ylphosphanium;fluorophosphonic acid
CID 173241498
benzotriazol-1-yloxy(dipyrrolidin-1-yl)phosphane
CID 148781712
[benzotriazol-1-yloxy(piperidin-1-yl)methylidene]-dimethylazanium hexafluorophosphate
CID 11711435
methane;1-methoxybenzotriazole
CID 161160564
1-[benzotriazol-1-yloxy(propyl)phosphoryl]oxybenzotriazole
CID 67697086
1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole
CID 130451226
1-[benzotriazol-1-yloxy(prop-2-enyl)phosphoryl]oxybenzotriazole
CID 67879854
benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate
CID 175527001
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998

Frequently Asked Questions

What is the IUPAC name of dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)?
The IUPAC name of dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) (CID 22016374) is dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane).
What is the SMILES notation for dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)?
The canonical SMILES for dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) is O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.c1ccc2c(c1)nnn2O[PH2+]N1CCCC1.
What is the InChIKey of dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)?
The InChIKey is CIMVUXDUFQXDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/12C10H13N4OP.6FH2O3P/c12*1-2-6-10-9(5-1)11-12-14(10)15-16-13-7-3-4-8-13;6*1-5(2,3)4/h12*1-2,5-6,16H,3-4,7-8H2;6*(H2,2,3,4).
What are the key properties of dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)?
dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) has a molecular weight of 3434.49 g/mol, XLogP of 7.07, 36 rotatable bonds, 0 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) is sourced from PubChem (CID 22016374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).