25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene

C39H36F4N4+2 — CID 123414953

About 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene

25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene (PubChem CID 123414953) has the molecular formula C39H36F4N4+2 and a molecular weight of 636.74 g/mol. Its IUPAC name is 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene
• PubChem CID: 123414953
• Molecular Formula: C39H36F4N4+2
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.29
• IUPAC Name: 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene
• SMILES: CCCCc1ccc2c3c4[n+](ccc13)C1(CC)c3c(n5nc(C(F)(F)F)cc5c5cccc[n+]35)C1(CC)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C39H36F4N4/c1-6-9-12-22-14-15-24-30-23(22)18-20-46-33(30)31-25(16-17-26(40)32(31)36(24,4)5)37(7-2)34-35(38(37,46)8-3)45-19-11-10-13-27(45)28-21-29(39(41,42)43)44-47(28)34/h10-11,13-21H,6-9,12H2,1-5H3/q+2
• InChIKey: LYNSYCIESDUWPN-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 25.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene?

The IUPAC name of 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene (CID 123414953) is 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene.

What is the SMILES notation for 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene?

The canonical SMILES for 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene is CCCCc1ccc2c3c4[n+](ccc13)C1(CC)c3c(n5nc(C(F)(F)F)cc5c5cccc[n+]35)C1(CC)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene?

The InChIKey is LYNSYCIESDUWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F4N4/c1-6-9-12-22-14-15-24-30-23(22)18-20-46-33(30)31-25(16-17-26(40)32(31)36(24,4)5)37(7-2)34-35(38(37,46)8-3)45-19-11-10-13-27(45)28-21-29(39(41,42)43)44-47(28)34/h10-11,13-21H,6-9,12H2,1-5H3/q+2.

What are the key properties of 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene?

25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene has a molecular weight of 636.74 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 25-butyl-6,20-diethyl-2-fluoro-32,32-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,21-diazonianonacyclo[26.3.1.05,31.06,20.07,19.08,12.013,18.021,30.024,29]dotriaconta-1,3,5(31),7(19),9,11,13,15,17,21(30),22,24,26,28-tetradecaene is sourced from PubChem (CID 123414953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).