(13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene

C66H17F29N6 — CID 177482477

IUPAC(13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3\ccc4c(c5c(F)c(F)c(F)c(F)c5n34)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C66H17F29N6/c67-37-31(38(68)49(79)59(89)48(37)78)25-13-1-2-14(96-13)26(32-39(69)50(80)60(90)51(81)40(32)70)16-4-6-18(98-16)28(34-43(73)54(84)62(92)55(85)44(34)74)20-8-10-22(100-20)30-24-12-11-23(101(24)66-36(30)47(77)58(88)64(94)65(66)95)29(35-45(75)56(86)63(93)57(87)46(35)76)21-9-7-19(99-21)27(17-5-3-15(25)97-17)33-41(71)52(82)61(91)53(83)42(33)72/h1-12,19,21,97-99H/b25-15+,26-14+,27-17+,28-20+,29-23-
InChIKeyMQVMEZBNFFIRMD-QULZUSSJSA-N
MW1444.85 g/mol
LogP15.30
Rot. Bonds5

About (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene

(13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene (PubChem CID 177482477) has the molecular formula C66H17F29N6 and a molecular weight of 1444.85 g/mol. Its IUPAC name is (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene.

Molecular Properties

Compound Name(13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene
PubChem CID177482477
Molecular FormulaC66H17F29N6
Molecular Weight1444.85 g/mol
Exact Mass1444.11
IUPAC Name(13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3\ccc4c(c5c(F)c(F)c(F)c(F)c5n34)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C66H17F29N6/c67-37-31(38(68)49(79)59(89)48(37)78)25-13-1-2-14(96-13)26(32-39(69)50(80)60(90)51(81)40(32)70)16-4-6-18(98-16)28(34-43(73)54(84)62(92)55(85)44(34)74)20-8-10-22(100-20)30-24-12-11-23(101(24)66-36(30)47(77)58(88)64(94)65(66)95)29(35-45(75)56(86)63(93)57(87)46(35)76)21-9-7-19(99-21)27(17-5-3-15(25)97-17)33-41(71)52(82)61(91)53(83)42(33)72/h1-12,19,21,97-99H/b25-15+,26-14+,27-17+,28-20+,29-23-
InChIKeyMQVMEZBNFFIRMD-QULZUSSJSA-N
XLogP15.30
TPSA72.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.85
LogP ≤ 515.30
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene with MolForge

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Related Compounds

4,5,6,7-tetrafluoro-14,19,24,29,34,39-hexakis(2,3,4,5,6-pentafluorophenyl)-9,43,44,45,46,47,48-heptazadecacyclo[38.2.1.115,18.120,23.125,28.130,33.135,38.02,10.03,8.09,13]octatetraconta-1,3(8),4,6,10,12,14,16,18,20(47),21,23,25,27,29,31,33(45),34,36,38,40(43),41-docosaene
CID 102150740
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
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2,12,22-tris(4-methylphenyl)-7,17,27-tris(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),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
(1Z,7Z,12Z,17Z,21Z,26E)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-2,12,22-tris(2,4,6-trimethoxyphenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11(35),12,14,16(34),17,19,21,23(32),24,26,29-hexadecaene
CID 177399686
2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene
CID 132566666
6,11,16-tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
CID 136916270
(5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride
CID 118725122
6,11,16,21,26-pentakis(2,3,4,5,6-pentafluorophenyl)-8,23,30,32,33,35-hexazaheptacyclo[25.2.1.12,5.17,10.112,15.117,20.122,25]pentatriaconta-1,3,5,7(34),8,10,12(33),13,15,17(32),18,20,22(31),23,25,27(30),28-heptadecaene
CID 136703583
4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-4,5,14,15,24,25-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,5,7,9,11,13(34),14,16,18,20,22,24,26,28(31),29-hexadecaene
CID 102097318
(10Z,14Z,19Z)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-[(5Z)-5-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-22,23-dihydro-21H-porphyrin
CID 136817325
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CID 11170497

Frequently Asked Questions

What is the IUPAC name of (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene?
The IUPAC name of (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene (CID 177482477) is (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene.
What is the SMILES notation for (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene?
The canonical SMILES for (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3C=CC(N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3\ccc4c(c5c(F)c(F)c(F)c(F)c5n34)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F.
What is the InChIKey of (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene?
The InChIKey is MQVMEZBNFFIRMD-QULZUSSJSA-N. The full InChI is InChI=1S/C66H17F29N6/c67-37-31(38(68)49(79)59(89)48(37)78)25-13-1-2-14(96-13)26(32-39(69)50(80)60(90)51(81)40(32)70)16-4-6-18(98-16)28(34-43(73)54(84)62(92)55(85)44(34)74)20-8-10-22(100-20)30-24-12-11-23(101(24)66-36(30)47(77)58(88)64(94)65(66)95)29(35-45(75)56(86)63(93)57(87)46(35)76)21-9-7-19(99-21)27(17-5-3-15(25)97-17)33-41(71)52(82)61(91)53(83)42(33)72/h1-12,19,21,97-99H/b25-15+,26-14+,27-17+,28-20+,29-23-.
What are the key properties of (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene?
(13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene has a molecular weight of 1444.85 g/mol, XLogP of 15.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,19Z,23Z,28Z,34Z)-4,5,6,7-tetrafluoro-14,19,24,29,34-pentakis(2,3,4,5,6-pentafluorophenyl)-9,38,39,40,41,42-hexazanonacyclo[33.2.1.115,18.120,23.125,28.130,33.02,10.03,8.09,13]dotetraconta-1(38),2(10),3(8),4,6,11,13,16,19,21,23,25(40),26,28,30,32,34,36-octadecaene is sourced from PubChem (CID 177482477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).