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

C77H17F34N7 — CID 102150740

IUPAC4,5,6,7-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
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)C3=N/C(=c4/c5c(F)c(F)c(F)c(F)c5n5c(ccc45)/C(c4c(F)c(F)c(F)c(F)c4F)=c4/cc/c([nH]4)=C(\c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C77H17F34N7/c78-43-36(44(79)57(92)69(104)56(43)91)29-15-1-3-17(112-15)30(37-45(80)58(93)70(105)59(94)46(37)81)19-5-7-21(114-19)32(39-49(84)62(97)72(107)63(98)50(39)85)23-9-11-25(116-23)34(41-53(88)66(101)74(109)67(102)54(41)89)27-13-14-28-35(42-55(90)68(103)75(110)76(111)77(42)118(27)28)26-12-10-24(117-26)33(40-51(86)64(99)73(108)65(100)52(40)87)22-8-6-20(115-22)31(18-4-2-16(29)113-18)38-47(82)60(95)71(106)61(96)48(38)83/h1-14,112,115-116H/b29-15+,29-16+,30-17+,30-19+,31-18+,31-20+,32-21+,32-23+,33-22+,33-24-,34-25+,34-27-,35-26-
InChIKeyYDVWNXHERTXGCM-HQPUDSMCSA-N
MW1685.96 g/mol
LogP17.44
Rot. Bonds6

About 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

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 (PubChem CID 102150740) has the molecular formula C77H17F34N7 and a molecular weight of 1685.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,6,7-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
PubChem CID102150740
Molecular FormulaC77H17F34N7
Molecular Weight1685.96 g/mol
Exact Mass1685.10
IUPAC Name4,5,6,7-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
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)C3=N/C(=c4/c5c(F)c(F)c(F)c(F)c5n5c(ccc45)/C(c4c(F)c(F)c(F)c(F)c4F)=c4/cc/c([nH]4)=C(\c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C77H17F34N7/c78-43-36(44(79)57(92)69(104)56(43)91)29-15-1-3-17(112-15)30(37-45(80)58(93)70(105)59(94)46(37)81)19-5-7-21(114-19)32(39-49(84)62(97)72(107)63(98)50(39)85)23-9-11-25(116-23)34(41-53(88)66(101)74(109)67(102)54(41)89)27-13-14-28-35(42-55(90)68(103)75(110)76(111)77(42)118(27)28)26-12-10-24(117-26)33(40-51(86)64(99)73(108)65(100)52(40)87)22-8-6-20(115-22)31(18-4-2-16(29)113-18)38-47(82)60(95)71(106)61(96)48(38)83/h1-14,112,115-116H/b29-15+,29-16+,30-17+,30-19+,31-18+,31-20+,32-21+,32-23+,33-22+,33-24-,34-25+,34-27-,35-26-
InChIKeyYDVWNXHERTXGCM-HQPUDSMCSA-N
XLogP17.44
TPSA88.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001685.96
LogP ≤ 517.44
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'}

Analyze 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 with MolForge

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Related Compounds

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
CID 139256846
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
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
(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
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
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
22-bromo-4,9,14,19-tetrakis(4-methylphenyl)-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1,3(22),4,6,8,10(23),11,13,15,17,19-undecaene
CID 136702399
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
5,10,15,20,25,30,38-heptakis(2,6-dichlorophenyl)-35,37,39,40,41,42,43-heptaza-36λ5-phosphadecacyclo[32.3.1.16,9.111,14.116,19.121,24.126,29.04,37.07,36.031,35]tritetraconta-1,3,5,7,9,11(42),12,14,16,18,20,22,24,26,28,30,32,34(38)-octadecaene 36-oxide
CID 102195028
4,9,14,19-tetraphenyl-2,21,23,24-tetrazahexacyclo[13.5.1.13,20.15,8.110,13.018,21]tetracosa-1,3(22),4,6,8,10(23),11,13,15,17,19-undecaene
CID 135475814
5,10-bis(2,3,4,5,6-pentafluorophenyl)-15,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 154053299
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C3=N/C(=c4/c5c(F)c(F)c(F)c(F)c5n5c(ccc45)/C(c4c(F)c(F)c(F)c(F)c4F)=c4/cc/c([nH]4)=C(\c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is YDVWNXHERTXGCM-HQPUDSMCSA-N. The full InChI is InChI=1S/C77H17F34N7/c78-43-36(44(79)57(92)69(104)56(43)91)29-15-1-3-17(112-15)30(37-45(80)58(93)70(105)59(94)46(37)81)19-5-7-21(114-19)32(39-49(84)62(97)72(107)63(98)50(39)85)23-9-11-25(116-23)34(41-53(88)66(101)74(109)67(102)54(41)89)27-13-14-28-35(42-55(90)68(103)75(110)76(111)77(42)118(27)28)26-12-10-24(117-26)33(40-51(86)64(99)73(108)65(100)52(40)87)22-8-6-20(115-22)31(18-4-2-16(29)113-18)38-47(82)60(95)71(106)61(96)48(38)83/h1-14,112,115-116H/b29-15+,29-16+,30-17+,30-19+,31-18+,31-20+,32-21+,32-23+,33-22+,33-24-,34-25+,34-27-,35-26-.
What are the key properties of 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?
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 has a molecular weight of 1685.96 g/mol, XLogP of 17.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102150740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).