6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene

C74H18F30N8 — CID 101413763

IUPAC6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4c/c5c([nH]4)c4[nH]c(c/c4=c4\cc6[nH]c4c4[nH]c(c/c4=5)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c6-c5c(F)c(F)c(F)c(F)c5F)C=C4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C74H18F30N8/c75-41-35(42(76)54(88)65(99)53(41)87)29-17-1-5-21(105-17)31(37-45(79)57(91)67(101)58(92)46(37)80)25-9-13-14-10-27-33(39-49(83)61(95)69(103)62(96)50(39)84)23-7-3-19(107-23)30(36-43(77)55(89)66(100)56(90)44(36)78)20-4-8-24(108-20)34(40-51(85)63(97)70(104)64(98)52(40)86)28-12-16(74(112-28)73(14)111-27)15-11-26(110-72(15)71(13)109-25)32(22-6-2-18(29)106-22)38-47(81)59(93)68(102)60(94)48(38)82/h1-12,105,107,109-112H/b14-13-,16-15+,29-17+,29-18+,30-19+,30-20+,31-21+,31-25-,32-22+,32-26-,33-23+,33-27+,34-24+,34-28-,72-71-,74-73+
InChIKeyOILVEHXPGVRNBJ-BXMILHQISA-N
MW1588.95 g/mol
LogP22.77
Rot. Bonds6

About 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene

6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene (PubChem CID 101413763) has the molecular formula C74H18F30N8 and a molecular weight of 1588.95 g/mol. Its IUPAC name is 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene.

Molecular Properties

Compound Name6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene
PubChem CID101413763
Molecular FormulaC74H18F30N8
Molecular Weight1588.95 g/mol
Exact Mass1588.12
IUPAC Name6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4c/c5c([nH]4)c4[nH]c(c/c4=c4\cc6[nH]c4c4[nH]c(c/c4=5)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c6-c5c(F)c(F)c(F)c(F)c5F)C=C4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C74H18F30N8/c75-41-35(42(76)54(88)65(99)53(41)87)29-17-1-5-21(105-17)31(37-45(79)57(91)67(101)58(92)46(37)80)25-9-13-14-10-27-33(39-49(83)61(95)69(103)62(96)50(39)84)23-7-3-19(107-23)30(36-43(77)55(89)66(100)56(90)44(36)78)20-4-8-24(108-20)34(40-51(85)63(97)70(104)64(98)52(40)86)28-12-16(74(112-28)73(14)111-27)15-11-26(110-72(15)71(13)109-25)32(22-6-2-18(29)106-22)38-47(81)59(93)68(102)60(94)48(38)82/h1-12,105,107,109-112H/b14-13-,16-15+,29-17+,29-18+,30-19+,30-20+,31-21+,31-25-,32-22+,32-26-,33-23+,33-27+,34-24+,34-28-,72-71-,74-73+
InChIKeyOILVEHXPGVRNBJ-BXMILHQISA-N
XLogP22.77
TPSA120.52 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.95
LogP ≤ 522.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene?
The IUPAC name of 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene (CID 101413763) is 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene.
What is the SMILES notation for 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene?
The canonical SMILES for 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene is Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4c/c5c([nH]4)c4[nH]c(c/c4=c4\cc6[nH]c4c4[nH]c(c/c4=5)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c6-c5c(F)c(F)c(F)c(F)c5F)C=C4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F.
What is the InChIKey of 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene?
The InChIKey is OILVEHXPGVRNBJ-BXMILHQISA-N. The full InChI is InChI=1S/C74H18F30N8/c75-41-35(42(76)54(88)65(99)53(41)87)29-17-1-5-21(105-17)31(37-45(79)57(91)67(101)58(92)46(37)80)25-9-13-14-10-27-33(39-49(83)61(95)69(103)62(96)50(39)84)23-7-3-19(107-23)30(36-43(77)55(89)66(100)56(90)44(36)78)20-4-8-24(108-20)34(40-51(85)63(97)70(104)64(98)52(40)86)28-12-16(74(112-28)73(14)111-27)15-11-26(110-72(15)71(13)109-25)32(22-6-2-18(29)106-22)38-47(81)59(93)68(102)60(94)48(38)82/h1-12,105,107,109-112H/b14-13-,16-15+,29-17+,29-18+,30-19+,30-20+,31-21+,31-25-,32-22+,32-26-,33-23+,33-27+,34-24+,34-28-,72-71-,74-73+.
What are the key properties of 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene?
6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene has a molecular weight of 1588.95 g/mol, XLogP of 22.77, 6 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,16,25,30,35-hexakis(2,3,4,5,6-pentafluorophenyl)-4,18,23,37,40,41,44,45-octazaundecacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34.03,19.022,38]hexatetraconta-1,3(19),5(46),6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36(39)-icosaene is sourced from PubChem (CID 101413763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).