26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene

C40H40F4N4+2 — CID 123159542

IUPAC26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C1(CC)CC3C([n+]5ccccc5-c5cc(C(F)(F)F)nn53)C1(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C40H40F4N4/c1-6-9-12-23-14-15-25-32-24(23)18-20-47-35(32)33-26(16-17-27(41)34(33)37(25,4)5)39(8-3)36-30(22-38(39,47)7-2)48-29(21-31(45-48)40(42,43)44)28-13-10-11-19-46(28)36/h10-11,13-21,30,36H,6-9,12,22H2,1-5H3/q+2
InChIKeyCNIWUWGXOIUSSB-UHFFFAOYSA-N
MW652.78 g/mol
LogP9.05
Rot. Bonds5

About 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene

26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene (PubChem CID 123159542) has the molecular formula C40H40F4N4+2 and a molecular weight of 652.78 g/mol. Its IUPAC name is 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene.

Molecular Properties

Compound Name26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene
PubChem CID123159542
Molecular FormulaC40H40F4N4+2
Molecular Weight652.78 g/mol
Exact Mass652.32
IUPAC Name26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C1(CC)CC3C([n+]5ccccc5-c5cc(C(F)(F)F)nn53)C1(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C40H40F4N4/c1-6-9-12-23-14-15-25-32-24(23)18-20-47-35(32)33-26(16-17-27(41)34(33)37(25,4)5)39(8-3)36-30(22-38(39,47)7-2)48-29(21-31(45-48)40(42,43)44)28-13-10-11-19-46(28)36/h10-11,13-21,30,36H,6-9,12,22H2,1-5H3/q+2
InChIKeyCNIWUWGXOIUSSB-UHFFFAOYSA-N
XLogP9.05
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene with MolForge

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Related Compounds

CID 58240034
CID 58240034
4'-Butyl-10'-ethyl-14'-fluoro-19',19'-dimethyl-10'-(4-methylpentyl)-4-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
CID 90992243
3-Butyl-10-[2-(3-tert-butyl-1-methylpyrazol-5-yl)pyridin-1-ium-1-yl]-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
CID 91016150
4-Butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
CID 91164245
3-Butyl-11-[[3-tert-butyl-5-(1-methyl-3,4-dihydropyridin-1-ium-2-yl)pyrazol-1-yl]methyl]-9,9-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
CID 91304666
9,10-Diethyl-14-fluoro-9,19,19-trimethyl-10-[3-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]propyl]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
CID 91359189
9-[3-[3-Tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]propyl]-9,10-diethyl-14-fluoro-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
CID 91440642
6,7-diethyl-9,11-difluoro-7-(4-phenyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-6H-benzo[a]quinolizin-5-ium
CID 91522217
6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium
CID 91804982
4-Butyl-10,10-diethyl-14-fluoro-19,19-dimethyl-9-[2-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]ethylidene]-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123138675
4-Butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
CID 123138864
4-Butyl-9,9-diethyl-15-fluoro-20,20-dimethyl-10-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123158953

Frequently Asked Questions

What is the IUPAC name of 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene?
The IUPAC name of 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene (CID 123159542) is 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene.
What is the SMILES notation for 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene?
The canonical SMILES for 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene is CCCCc1ccc2c3c4[n+](ccc13)C1(CC)CC3C([n+]5ccccc5-c5cc(C(F)(F)F)nn53)C1(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene?
The InChIKey is CNIWUWGXOIUSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F4N4/c1-6-9-12-23-14-15-25-32-24(23)18-20-47-35(32)33-26(16-17-27(41)34(33)37(25,4)5)39(8-3)36-30(22-38(39,47)7-2)48-29(21-31(45-48)40(42,43)44)28-13-10-11-19-46(28)36/h10-11,13-21,30,36H,6-9,12,22H2,1-5H3/q+2.
What are the key properties of 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene?
26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene has a molecular weight of 652.78 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 26-butyl-6,21-diethyl-2-fluoro-33,33-dimethyl-16-(trifluoromethyl)-17,18-diaza-8,22-diazonianonacyclo[27.3.1.05,32.06,21.07,19.08,13.014,18.022,31.025,30]tritriaconta-1,3,5(32),8,10,12,14,16,22(31),23,25,27,29-tridecaene is sourced from PubChem (CID 123159542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).