N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)

C28H32F9LaN9O10PS4 — CID 139042609

IUPACN-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)
SMILESC1CCOC1.CN(/N=C/c1ccccn1)P(=S)(N(C)/N=C/c1ccccn1)N(C)/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[La+3]
InChIInChI=1S/C21H24N9PS.C4H8O.3CHF3O3S.La/c1-28(25-16-19-10-4-7-13-22-19)31(32,29(2)26-17-20-11-5-8-14-23-20)30(3)27-18-21-12-6-9-15-24-21;1-2-4-5-3-1;3*2-1(3,4)8(5,6)7;/h4-18H,1-3H3;1-4H2;3*(H,5,6,7);/q;;;;;+3/p-3/b25-16+,26-17+,27-18+;;;;;
InChIKeyNDOFQLHLTHUBIM-LIYLNSLOSA-K
MW1123.75 g/mol
LogP4.24
Rot. Bonds9

About N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)

N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate) (PubChem CID 139042609) has the molecular formula C28H32F9LaN9O10PS4 and a molecular weight of 1123.75 g/mol. Its IUPAC name is N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate).

Molecular Properties

Compound NameN-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)
PubChem CID139042609
Molecular FormulaC28H32F9LaN9O10PS4
Molecular Weight1123.75 g/mol
Exact Mass1122.98
IUPAC NameN-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)
SMILESC1CCOC1.CN(/N=C/c1ccccn1)P(=S)(N(C)/N=C/c1ccccn1)N(C)/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[La+3]
InChIInChI=1S/C21H24N9PS.C4H8O.3CHF3O3S.La/c1-28(25-16-19-10-4-7-13-22-19)31(32,29(2)26-17-20-11-5-8-14-23-20)30(3)27-18-21-12-6-9-15-24-21;1-2-4-5-3-1;3*2-1(3,4)8(5,6)7;/h4-18H,1-3H3;1-4H2;3*(H,5,6,7);/q;;;;;+3/p-3/b25-16+,26-17+,27-18+;;;;;
InChIKeyNDOFQLHLTHUBIM-LIYLNSLOSA-K
XLogP4.24
TPSA266.30 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.75
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate) with MolForge

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Related Compounds

1,2-Bis(2,2,4,4,5,5-hexakis(2,4,6-trimethylphenyl)-3-methyl-2,4,5-trisila-1,3-distannabicylo[1.1.1]pentan)ethyne
CID 139042611

Frequently Asked Questions

What is the IUPAC name of N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)?
The IUPAC name of N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate) (CID 139042609) is N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate).
What is the SMILES notation for N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)?
The canonical SMILES for N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate) is C1CCOC1.CN(/N=C/c1ccccn1)P(=S)(N(C)/N=C/c1ccccn1)N(C)/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[La+3].
What is the InChIKey of N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)?
The InChIKey is NDOFQLHLTHUBIM-LIYLNSLOSA-K. The full InChI is InChI=1S/C21H24N9PS.C4H8O.3CHF3O3S.La/c1-28(25-16-19-10-4-7-13-22-19)31(32,29(2)26-17-20-11-5-8-14-23-20)30(3)27-18-21-12-6-9-15-24-21;1-2-4-5-3-1;3*2-1(3,4)8(5,6)7;/h4-18H,1-3H3;1-4H2;3*(H,5,6,7);/q;;;;;+3/p-3/b25-16+,26-17+,27-18+;;;;;.
What are the key properties of N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate)?
N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate) has a molecular weight of 1123.75 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis[methyl-[(E)-pyridin-2-ylmethylideneamino]amino]phosphinothioyl-N-[(E)-pyridin-2-ylmethylideneamino]methanamine;lanthanum(3+);oxolane;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139042609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).