15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene

C60H36F8N2+2 — CID 140924252

IUPAC15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene
SMILESC[n+]1cc2ccc1-c1ccc(cc1)-c1c(F)c(F)c(c(F)c1F)-c1ccc(cc1)-c1ccc(cc1)-c1ccc([n+](C)c1)-c1ccc(cc1)-c1c(F)c(F)c(c(F)c1F)-c1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C60H36F8N2/c1-69-31-45-27-29-47(69)39-15-23-43(24-16-39)51-57(65)53(61)49(54(62)58(51)66)42-21-13-36(14-22-42)34-5-9-38(10-6-34)46-28-30-48(70(2)32-46)40-17-25-44(26-18-40)52-59(67)55(63)50(56(64)60(52)68)41-19-11-35(12-20-41)33-3-7-37(45)8-4-33/h3-32H,1-2H3/q+2/b35-33-,36-34-,45-37-,46-38-,47-39-,48-40-,49-42-,50-41-,51-43-,52-44-
InChIKeyFHSGLBNUGCLVMX-IUEHLOBVSA-N
MW936.95 g/mol
LogP15.43
Rot. Bonds

About 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene

15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene (PubChem CID 140924252) has the molecular formula C60H36F8N2+2 and a molecular weight of 936.95 g/mol. Its IUPAC name is 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene.

Molecular Properties

Compound Name15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene
PubChem CID140924252
Molecular FormulaC60H36F8N2+2
Molecular Weight936.95 g/mol
Exact Mass936.27
IUPAC Name15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene
SMILESC[n+]1cc2ccc1-c1ccc(cc1)-c1c(F)c(F)c(c(F)c1F)-c1ccc(cc1)-c1ccc(cc1)-c1ccc([n+](C)c1)-c1ccc(cc1)-c1c(F)c(F)c(c(F)c1F)-c1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C60H36F8N2/c1-69-31-45-27-29-47(69)39-15-23-43(24-16-39)51-57(65)53(61)49(54(62)58(51)66)42-21-13-36(14-22-42)34-5-9-38(10-6-34)46-28-30-48(70(2)32-46)40-17-25-44(26-18-40)52-59(67)55(63)50(56(64)60(52)68)41-19-11-35(12-20-41)33-3-7-37(45)8-4-33/h3-32H,1-2H3/q+2/b35-33-,36-34-,45-37-,46-38-,47-39-,48-40-,49-42-,50-41-,51-43-,52-44-
InChIKeyFHSGLBNUGCLVMX-IUEHLOBVSA-N
XLogP15.43
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.95
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene?
The IUPAC name of 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene (CID 140924252) is 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene.
What is the SMILES notation for 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene?
The canonical SMILES for 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene is C[n+]1cc2ccc1-c1ccc(cc1)-c1c(F)c(F)c(c(F)c1F)-c1ccc(cc1)-c1ccc(cc1)-c1ccc([n+](C)c1)-c1ccc(cc1)-c1c(F)c(F)c(c(F)c1F)-c1ccc(cc1)-c1ccc-2cc1.
What is the InChIKey of 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene?
The InChIKey is FHSGLBNUGCLVMX-IUEHLOBVSA-N. The full InChI is InChI=1S/C60H36F8N2/c1-69-31-45-27-29-47(69)39-15-23-43(24-16-39)51-57(65)53(61)49(54(62)58(51)66)42-21-13-36(14-22-42)34-5-9-38(10-6-34)46-28-30-48(70(2)32-46)40-17-25-44(26-18-40)52-59(67)55(63)50(56(64)60(52)68)41-19-11-35(12-20-41)33-3-7-37(45)8-4-33/h3-32H,1-2H3/q+2/b35-33-,36-34-,45-37-,46-38-,47-39-,48-40-,49-42-,50-41-,51-43-,52-44-.
What are the key properties of 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene?
15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene has a molecular weight of 936.95 g/mol, XLogP of 15.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,35,36,43,44,53,54-octafluoro-8,28-dimethyl-8,28-diazoniaundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6,8,10(56),11,13(55),14,16,18(52),19,21(51),22,24,26,28,30,32,34(44),35,37(43),38,41,45,47,49,53,57-triacontaene is sourced from PubChem (CID 140924252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).