3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)

C51H72B2N12O2Sm-2 — CID 139141376

IUPAC3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1ccccc1.[Sm]
InChIInChI=1S/2C15H22BN6.C14H20O2.C7H8.Sm/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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-7-5-3-2-4-6-7;/h2*7-9,16H,1-6H3;7-8H,1-6H3;2-6H,1H3;/q2*-1;;;
InChIKeyJCWOWHPRPZQJQG-UHFFFAOYSA-N
MW1057.20 g/mol
LogP8.66
Rot. Bonds6

About 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)

3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) (PubChem CID 139141376) has the molecular formula C51H72B2N12O2Sm-2 and a molecular weight of 1057.20 g/mol. Its IUPAC name is 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Name3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
PubChem CID139141376
Molecular FormulaC51H72B2N12O2Sm-2
Molecular Weight1057.20 g/mol
Exact Mass1058.53
IUPAC Name3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1ccccc1.[Sm]
InChIInChI=1S/2C15H22BN6.C14H20O2.C7H8.Sm/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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-7-5-3-2-4-6-7;/h2*7-9,16H,1-6H3;7-8H,1-6H3;2-6H,1H3;/q2*-1;;;
InChIKeyJCWOWHPRPZQJQG-UHFFFAOYSA-N
XLogP8.66
TPSA141.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.20
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The IUPAC name of 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) (CID 139141376) is 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide).
What is the SMILES notation for 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The canonical SMILES for 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) is CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1cc(C)n([BH-](n2nc(C)cc2C)n2nc(C)cc2C)n1.Cc1ccccc1.[Sm].
What is the InChIKey of 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
The InChIKey is JCWOWHPRPZQJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22BN6.C14H20O2.C7H8.Sm/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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-7-5-3-2-4-6-7;/h2*7-9,16H,1-6H3;7-8H,1-6H3;2-6H,1H3;/q2*-1;;;.
What are the key properties of 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)?
3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) has a molecular weight of 1057.20 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;samarium;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139141376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).