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

C28H31BF2N4 — CID 139115975

IUPAC5,11-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
SMILESCCC1=C(C)C2=C(c3ccnc(-c4cc(C)ccn4)c3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=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
InChIKeyGSZLIRNAOZRDFJ-UHFFFAOYSA-N
MW472.39 g/mol
LogP6.64
Rot. Bonds4

About 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

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 (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 Name5,11-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
PubChem CID139115975
Molecular FormulaC28H31BF2N4
Molecular Weight472.39 g/mol
Exact Mass472.26
IUPAC Name5,11-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
SMILESCCC1=C(C)C2=C(c3ccnc(-c4cc(C)ccn4)c3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=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
InChIKeyGSZLIRNAOZRDFJ-UHFFFAOYSA-N
XLogP6.64
TPSA33.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (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 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?
The canonical SMILES for 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 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 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?
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 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?
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 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 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 is sourced from PubChem (CID 139115975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).