24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene

C38H36F4N4+2 — CID 91332866

IUPAC24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)-c1c(n3nc(C(F)(F)F)cc3c3cccc[n+]13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C38H36F4N4/c1-6-9-12-22-14-15-24-30-23(22)18-20-45-33(30)31-25(16-17-26(39)32(31)36(24,4)5)37(7-2,8-3)34-35(45)44-19-11-10-13-27(44)28-21-29(38(40,41)42)43-46(28)34/h10-11,13-21H,6-9,12H2,1-5H3/q+2
InChIKeyGFKUGKDPGUFNHC-UHFFFAOYSA-N
MW624.73 g/mol
LogP8.73
Rot. Bonds5

About 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene

24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 91332866) has the molecular formula C38H36F4N4+2 and a molecular weight of 624.73 g/mol. Its IUPAC name is 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

Compound Name24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene
PubChem CID91332866
Molecular FormulaC38H36F4N4+2
Molecular Weight624.73 g/mol
Exact Mass624.29
IUPAC Name24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)-c1c(n3nc(C(F)(F)F)cc3c3cccc[n+]13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C38H36F4N4/c1-6-9-12-22-14-15-24-30-23(22)18-20-45-33(30)31-25(16-17-26(39)32(31)36(24,4)5)37(7-2,8-3)34-35(45)44-19-11-10-13-27(44)28-21-29(38(40,41)42)43-46(28)34/h10-11,13-21H,6-9,12H2,1-5H3/q+2
InChIKeyGFKUGKDPGUFNHC-UHFFFAOYSA-N
XLogP8.73
TPSA25.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene?
The IUPAC name of 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 91332866) is 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene.
What is the SMILES notation for 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene?
The canonical SMILES for 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene is CCCCc1ccc2c3c4[n+](ccc13)-c1c(n3nc(C(F)(F)F)cc3c3cccc[n+]13)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene?
The InChIKey is GFKUGKDPGUFNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F4N4/c1-6-9-12-22-14-15-24-30-23(22)18-20-45-33(30)31-25(16-17-26(39)32(31)36(24,4)5)37(7-2,8-3)34-35(45)44-19-11-10-13-27(44)28-21-29(38(40,41)42)43-46(28)34/h10-11,13-21H,6-9,12H2,1-5H3/q+2.
What are the key properties of 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene?
24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 624.73 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-butyl-6,6-diethyl-2-fluoro-31,31-dimethyl-10-(trifluoromethyl)-8,9-diaza-18,20-diazoniaoctacyclo[25.3.1.05,30.07,19.08,12.013,18.020,29.023,28]hentriaconta-1,3,5(30),7(19),9,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 91332866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).