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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene

C74H16F30N8 — CID 134939710

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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4cc5c6cc7[nH]c6c6nc(cc6c6cc2nc6c5[nH]4)c(-c2c(F)c(F)c(F)c(F)c2F)c2nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c7-c4c(F)c(F)c(F)c(F)c4F)C=C2)C=C3)c(F)c1F
InChIInChI=1S/C74H16F30N8/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/h1-12,105,107,109,111H/b14-13-,16-15+,29-17+,30-19+,31-21+,32-22+,33-23+,34-24+,72-71-,74-73+
InChIKeyOTSKWFFWVAODRI-UQMCMKCASA-N
MW1586.94 g/mol
LogP23.20
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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene

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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene (PubChem CID 134939710) has the molecular formula C74H16F30N8 and a molecular weight of 1586.94 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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene.

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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene
PubChem CID134939710
Molecular FormulaC74H16F30N8
Molecular Weight1586.94 g/mol
Exact Mass1586.10
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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4cc5c6cc7[nH]c6c6nc(cc6c6cc2nc6c5[nH]4)c(-c2c(F)c(F)c(F)c(F)c2F)c2nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c7-c4c(F)c(F)c(F)c(F)c4F)C=C2)C=C3)c(F)c1F
InChIInChI=1S/C74H16F30N8/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/h1-12,105,107,109,111H/b14-13-,16-15+,29-17+,30-19+,31-21+,32-22+,33-23+,34-24+,72-71-,74-73+
InChIKeyOTSKWFFWVAODRI-UQMCMKCASA-N
XLogP23.20
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001586.94
LogP ≤ 523.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene with MolForge

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Related Compounds

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CID 177452279
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 137265355
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[8,18,27,32,37-pentakis[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1(40),2(24),3(21),4,6,8,10,12(47),13,15,17,19,22(45),23(44),25,27,29,31,33(42),34,36,38-docosaen-13-yl]phenyl]sulfanyloxane-3,4,5-triol
CID 122368122
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-2,17-disulfonic acid
CID 135950212
2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
CID 177390418
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
CID 102436825
2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine
CID 137272876
2,12,17,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207

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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene?
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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene (CID 134939710) 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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene.
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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene?
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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene is Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4cc5c6cc7[nH]c6c6nc(cc6c6cc2nc6c5[nH]4)c(-c2c(F)c(F)c(F)c(F)c2F)c2nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c7-c4c(F)c(F)c(F)c(F)c4F)C=C2)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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene?
The InChIKey is OTSKWFFWVAODRI-UQMCMKCASA-N. The full InChI is InChI=1S/C74H16F30N8/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/h1-12,105,107,109,111H/b14-13-,16-15+,29-17+,30-19+,31-21+,32-22+,33-23+,34-24+,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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene?
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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene has a molecular weight of 1586.94 g/mol, XLogP of 23.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 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(39),2(46),3(19),4,6,8,10(45),11,13,15,17(43),20,22(38),24(42),25,27,29,31(40),32,34,36-henicosaene is sourced from PubChem (CID 134939710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).