samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)

C54H44B2N12Sm-2 — CID 139133855

IUPACsamarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
SMILES[Sm].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/2C27H22BN6.Sm/c2*1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;/h2*1-21,28H;/q2*-1;
InChIKeyWRVBOVMIHAMYDX-UHFFFAOYSA-N
MW1033.01 g/mol
LogP9.88
Rot. Bonds12

About samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)

samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide) (PubChem CID 139133855) has the molecular formula C54H44B2N12Sm-2 and a molecular weight of 1033.01 g/mol. Its IUPAC name is samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namesamarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
PubChem CID139133855
Molecular FormulaC54H44B2N12Sm-2
Molecular Weight1033.01 g/mol
Exact Mass1034.32
IUPAC Namesamarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
SMILES[Sm].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/2C27H22BN6.Sm/c2*1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;/h2*1-21,28H;/q2*-1;
InChIKeyWRVBOVMIHAMYDX-UHFFFAOYSA-N
XLogP9.88
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.01
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)
CID 139167632
Chloroform;cobalt(2+);bis(tris(4-benzyl-3,5-dimethylpyrazol-1-yl)boranuide)
CID 139044872
1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
CID 139059623
[Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-kappaN^2^][hydrotris(3-neopentylpyrazolyl-kappaN^2^)lborato]nickel(II)
CID 139062352
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871
Bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
CID 139099003
Benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)
CID 139105014
Bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
CID 139126218
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
copper;5-phenyl-1H-pyrazole;tris(3-phenylpyrazol-1-yl)boranuide;isothiocyanate
CID 139131026
Bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)
CID 139131052

Frequently Asked Questions

What is the IUPAC name of samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)?
The IUPAC name of samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide) (CID 139133855) is samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide).
What is the SMILES notation for samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)?
The canonical SMILES for samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide) is [Sm].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)?
The InChIKey is WRVBOVMIHAMYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H22BN6.Sm/c2*1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;/h2*1-21,28H;/q2*-1;.
What are the key properties of samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)?
samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide) has a molecular weight of 1033.01 g/mol, XLogP of 9.88, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139133855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).