(6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene

C74H20F30N8 — CID 22835521

IUPAC(6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene
SMILESFc1c(F)c(F)c(C2=C3C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=C3C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/ccc([nH]3)=C3C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=C3C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)C3C=CC2=N3)c(F)c1F
InChIInChI=1S/C74H20F30N8/c75-45-39(46(76)58(88)69(99)57(45)87)33-21-5-1-17(105-21)18-2-6-22(106-18)34(40-47(77)59(89)70(100)60(90)48(40)78)26-10-14-31(110-26)38(44-55(85)67(97)74(104)68(98)56(44)86)32-16-12-28(112-32)36(42-51(81)63(93)72(102)64(94)52(42)82)24-8-4-20(108-24)19-3-7-23(107-19)35(41-49(79)61(91)71(101)62(92)50(41)80)27-11-15-30(111-27)37(29-13-9-25(33)109-29)43-53(83)65(95)73(103)66(96)54(43)84/h1-17,27,107,111H/b20-19?,33-25?,34-22-,35-23-,36-28-,37-30?,38-31?
InChIKeyQULHOSREEWQXEW-DNUSLSFFSA-N
MW1590.97 g/mol
LogP17.53
Rot. Bonds6

About (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene

(6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene (PubChem CID 22835521) has the molecular formula C74H20F30N8 and a molecular weight of 1590.97 g/mol. Its IUPAC name is (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene.

Molecular Properties

Compound Name(6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene
PubChem CID22835521
Molecular FormulaC74H20F30N8
Molecular Weight1590.97 g/mol
Exact Mass1590.13
IUPAC Name(6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene
SMILESFc1c(F)c(F)c(C2=C3C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=C3C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/ccc([nH]3)=C3C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=C3C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)C3C=CC2=N3)c(F)c1F
InChIInChI=1S/C74H20F30N8/c75-45-39(46(76)58(88)69(99)57(45)87)33-21-5-1-17(105-21)18-2-6-22(106-18)34(40-47(77)59(89)70(100)60(90)48(40)78)26-10-14-31(110-26)38(44-55(85)67(97)74(104)68(98)56(44)86)32-16-12-28(112-32)36(42-51(81)63(93)72(102)64(94)52(42)82)24-8-4-20(108-24)19-3-7-23(107-19)35(41-49(79)61(91)71(101)62(92)50(41)80)27-11-15-30(111-27)37(29-13-9-25(33)109-29)43-53(83)65(95)73(103)66(96)54(43)84/h1-17,27,107,111H/b20-19?,33-25?,34-22-,35-23-,36-28-,37-30?,38-31?
InChIKeyQULHOSREEWQXEW-DNUSLSFFSA-N
XLogP17.53
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001590.97
LogP ≤ 517.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene?
The IUPAC name of (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene (CID 22835521) is (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene.
What is the SMILES notation for (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene?
The canonical SMILES for (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene is Fc1c(F)c(F)c(C2=C3C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=C3C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/ccc([nH]3)=C3C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)C(c3c(F)c(F)c(F)c(F)c3F)=C3C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)C3C=CC2=N3)c(F)c1F.
What is the InChIKey of (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene?
The InChIKey is QULHOSREEWQXEW-DNUSLSFFSA-N. The full InChI is InChI=1S/C74H20F30N8/c75-45-39(46(76)58(88)69(99)57(45)87)33-21-5-1-17(105-21)18-2-6-22(106-18)34(40-47(77)59(89)70(100)60(90)48(40)78)26-10-14-31(110-26)38(44-55(85)67(97)74(104)68(98)56(44)86)32-16-12-28(112-32)36(42-51(81)63(93)72(102)64(94)52(42)82)24-8-4-20(108-24)19-3-7-23(107-19)35(41-49(79)61(91)71(101)62(92)50(41)80)27-11-15-30(111-27)37(29-13-9-25(33)109-29)43-53(83)65(95)73(103)66(96)54(43)84/h1-17,27,107,111H/b20-19?,33-25?,34-22-,35-23-,36-28-,37-30?,38-31?.
What are the key properties of (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene?
(6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene has a molecular weight of 1590.97 g/mol, XLogP of 17.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,16Z,35Z)-6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-39,40,41,42,43,44,45,46-octazanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5(46),6,8,10(45),11,13,15(44),16,18,20(43),22,24(42),25,27,29(41),30,32,35,37-henicosaene is sourced from PubChem (CID 22835521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).