bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane

C24H44FN12O5P3 — CID 87879735

IUPACbis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane
SMILESCN(C)[P+](Oc1cccc2n[nH]nc12)(N(C)C)N(C)C.CN(C)[P+](Oc1cccc2n[nH]nc12)(N(C)C)N(C)C.O=P([O-])([O-])F
InChIInChI=1S/2C12H22N6OP.FH2O3P/c2*1-16(2)20(17(3)4,18(5)6)19-11-9-7-8-10-12(11)14-15-13-10;1-5(2,3)4/h2*7-9H,1-6H3,(H,13,14,15);(H2,2,3,4)/q2*+1;/p-2
InChIKeyIUOFHPMDEDPITH-UHFFFAOYSA-L
MW692.62 g/mol
LogP2.18
Rot. Bonds10

About bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane

bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane (PubChem CID 87879735) has the molecular formula C24H44FN12O5P3 and a molecular weight of 692.62 g/mol. Its IUPAC name is bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Namebis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane
PubChem CID87879735
Molecular FormulaC24H44FN12O5P3
Molecular Weight692.62 g/mol
Exact Mass692.28
IUPAC Namebis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane
SMILESCN(C)[P+](Oc1cccc2n[nH]nc12)(N(C)C)N(C)C.CN(C)[P+](Oc1cccc2n[nH]nc12)(N(C)C)N(C)C.O=P([O-])([O-])F
InChIInChI=1S/2C12H22N6OP.FH2O3P/c2*1-16(2)20(17(3)4,18(5)6)19-11-9-7-8-10-12(11)14-15-13-10;1-5(2,3)4/h2*7-9H,1-6H3,(H,13,14,15);(H2,2,3,4)/q2*+1;/p-2
InChIKeyIUOFHPMDEDPITH-UHFFFAOYSA-L
XLogP2.18
TPSA184.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.62
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane?
The IUPAC name of bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane (CID 87879735) is bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane?
The canonical SMILES for bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane is CN(C)[P+](Oc1cccc2n[nH]nc12)(N(C)C)N(C)C.CN(C)[P+](Oc1cccc2n[nH]nc12)(N(C)C)N(C)C.O=P([O-])([O-])F.
What is the InChIKey of bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane?
The InChIKey is IUOFHPMDEDPITH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H22N6OP.FH2O3P/c2*1-16(2)20(17(3)4,18(5)6)19-11-9-7-8-10-12(11)14-15-13-10;1-5(2,3)4/h2*7-9H,1-6H3,(H,13,14,15);(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane?
bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane has a molecular weight of 692.62 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2H-benzotriazol-4-yloxy-tris(dimethylamino)phosphanium);fluoro-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 87879735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).