lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)

C48H68B2LaN14O2-2 — CID 139136621

IUPAClanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
SMILESC1CCOC1.C1CCOC1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[La].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C15H22BN6.C10H8N2.2C4H8O.La/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-4-5-3-1;/h2*7-9,16H,1-6H3;1-8H;2*1-4H2;/q2*-1;;;;
InChIKeyUUINHNOAVLSHBF-UHFFFAOYSA-N
MW1033.70 g/mol
LogP7.31
Rot. Bonds7

About lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)

lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) (PubChem CID 139136621) has the molecular formula C48H68B2LaN14O2-2 and a molecular weight of 1033.70 g/mol. Its IUPAC name is lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namelanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
PubChem CID139136621
Molecular FormulaC48H68B2LaN14O2-2
Molecular Weight1033.70 g/mol
Exact Mass1033.49
IUPAC Namelanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
SMILESC1CCOC1.C1CCOC1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[La].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C15H22BN6.C10H8N2.2C4H8O.La/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-4-5-3-1;/h2*7-9,16H,1-6H3;1-8H;2*1-4H2;/q2*-1;;;;
InChIKeyUUINHNOAVLSHBF-UHFFFAOYSA-N
XLogP7.31
TPSA151.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.70
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(3,5-dimethylpyrazol-1-ide);tetrakis(platinum(2+));tetrakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157695996
Bis(3,5-dimethylpyrazol-1-ide);methane;bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157939889
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;tris(iridium(3+));bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);pentakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157975195
Dichloroplatinum;bis(3,5-dimethylpyrazol-1-ide);tetrakis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160748749
Bis(2-(5-methylpyrazol-2-id-3-yl)pyrazine);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine);tris(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 161312453
Bis(3,5-dimethylpyrazol-1-ide);bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 161568675
Bis(3,5-dimethylpyrazol-1-ide);methane;bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 161752117
Bis(3,5-dimethylpyrazol-1-ide);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 161949432
Pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));tris(diethyl(pyridin-3-yl)borane)
CID 162001439
Iron(2+);oxolane;phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide
CID 139048674
cyclo-Tris[mu-5-(2-pyridyl)pyrazol-1-ido-kappa^3^N^1^,N^5^:N^2^]trisilver(I)
CID 139072265
Methanolate;pyrazol-1-ide;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dihexafluorophosphate
CID 139128249

Frequently Asked Questions

What is the IUPAC name of lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The IUPAC name of lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) (CID 139136621) is lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide).
What is the SMILES notation for lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The canonical SMILES for lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) is C1CCOC1.C1CCOC1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[La].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The InChIKey is UUINHNOAVLSHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22BN6.C10H8N2.2C4H8O.La/c2*1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-4-5-3-1;/h2*7-9,16H,1-6H3;1-8H;2*1-4H2;/q2*-1;;;;.
What are the key properties of lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) has a molecular weight of 1033.70 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum;oxolane;2-pyridin-2-ylpyridine;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139136621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).