Eistl01

C₂₈H₃₁BF₂N₄ — CID 139115975

About Eistl01

Eistl01 (PubChem CID 139115975) has the molecular formula C₂₈H₃₁BF₂N₄ and a molecular weight of 472.39 g/mol. Its IUPAC name is 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: Eistl01
• PubChem CID: 139115975
• Molecular Formula: C₂₈H₃₁BF₂N₄
• Molecular Weight: 472.39 g/mol
• Exact Mass: 472.26
• IUPAC Name: 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: CCC1=C(C)C2=C(c3ccnc(-c4cc(C)ccn4)c3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
• InChI: InChI=1S/C28H31BF2N4/c1-8-22-17(4)27-26(21-11-13-33-25(15-21)24-14-16(3)10-12-32-24)28-18(5)23(9-2)20(7)35(28)29(30,31)34(27)19(22)6/h10-15H,8-9H2,1-7H3
• InChIKey: GSZLIRNAOZRDFJ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 33.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.39
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Eistl01?

The IUPAC name of Eistl01 (CID 139115975) is 5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

What is the SMILES notation for Eistl01?

The canonical SMILES for Eistl01 is CCC1=C(C)C2=C(c3ccnc(-c4cc(C)ccn4)c3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C.

What is the InChIKey of Eistl01?

The InChIKey is GSZLIRNAOZRDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BF2N4/c1-8-22-17(4)27-26(21-11-13-33-25(15-21)24-14-16(3)10-12-32-24)28-18(5)23(9-2)20(7)35(28)29(30,31)34(27)19(22)6/h10-15H,8-9H2,1-7H3.

What are the key properties of Eistl01?

Eistl01 has a molecular weight of 472.39 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Eistl01 is sourced from PubChem (CID 139115975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139115975 — identifiers, structure, computed properties (public domain)

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