tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate

C120H96F20N12O8 — CID 177459220

About tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate

tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate (PubChem CID 177459220) has the molecular formula C120H96F20N12O8 and a molecular weight of 2214.12 g/mol. Its IUPAC name is tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate.

Molecular Properties

• Compound Name: tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate
• PubChem CID: 177459220
• Molecular Formula: C120H96F20N12O8
• Molecular Weight: 2214.12 g/mol
• Exact Mass: 2212.72
• IUPAC Name: tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate
• SMILES: CCCCCCCCOC(=O)c1cc2nc(c1)-c1c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc1[nH]5)C=C4)-c1cc(C(=O)OCCCCCCCC)cc(n1)-c1cc(C(=O)OCCCCCCCC)cc(n1)-c1c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc1[nH]6)C=C5)-c1cc(C(=O)OCCCCCCCC)cc-2n1)C=C4)C=C3
• InChI: InChI=1S/C120H96F20N12O8/c1-5-9-13-17-21-25-45-157-117(153)57-49-77-78-50-58(118(154)158-46-26-22-18-14-10-6-2)54-82(150-78)86-63-31-39-73(143-63)91(95-101(125)109(133)115(139)110(134)102(95)126)75-43-35-67(147-75)88(68-36-44-76(148-68)92(74-40-32-64(86)144-74)96-103(127)111(135)116(140)112(136)104(96)128)84-56-60(120(156)160-48-28-24-20-16-12-8-4)52-80(152-84)79-51-59(119(155)159-47-27-23-19-15-11-7-3)55-83(151-79)87-65-33-41-71(145-65)89(93-97(121)105(129)113(137)106(130)98(93)122)69-37-29-61(141-69)85(81(53-57)149-77)62-30-38-70(142-62)90(72-42-34-66(87)146-72)94-99(123)107(131)114(138)108(132)100(94)124/h29-44,49-56,141,143,146,148H,5-28,45-48H2,1-4H3/b85-61-,85-62-,86-63-,86-64+,87-65+,87-66+,88-67+,88-68-,89-69-,89-71+,90-70-,90-72+,91-73-,91-75+,92-74-,92-76+
• InChIKey: GKFCFWHBOLCFPE-QKPWQFOQSA-N
• XLogP: 33.04
• TPSA: 271.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2214.12
LogP ≤ 5	33.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate?

The IUPAC name of tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate (CID 177459220) is tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate.

What is the SMILES notation for tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate?

The canonical SMILES for tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate is CCCCCCCCOC(=O)c1cc2nc(c1)-c1c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc1[nH]5)C=C4)-c1cc(C(=O)OCCCCCCCC)cc(n1)-c1cc(C(=O)OCCCCCCCC)cc(n1)-c1c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc1[nH]6)C=C5)-c1cc(C(=O)OCCCCCCCC)cc-2n1)C=C4)C=C3.

What is the InChIKey of tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate?

The InChIKey is GKFCFWHBOLCFPE-QKPWQFOQSA-N. The full InChI is InChI=1S/C120H96F20N12O8/c1-5-9-13-17-21-25-45-157-117(153)57-49-77-78-50-58(118(154)158-46-26-22-18-14-10-6-2)54-82(150-78)86-63-31-39-73(143-63)91(95-101(125)109(133)115(139)110(134)102(95)126)75-43-35-67(147-75)88(68-36-44-76(148-68)92(74-40-32-64(86)144-74)96-103(127)111(135)116(140)112(136)104(96)128)84-56-60(120(156)160-48-28-24-20-16-12-8-4)52-80(152-84)79-51-59(119(155)159-47-27-23-19-15-11-7-3)55-83(151-79)87-65-33-41-71(145-65)89(93-97(121)105(129)113(137)106(130)98(93)122)69-37-29-61(141-69)85(81(53-57)149-77)62-30-38-70(142-62)90(72-42-34-66(87)146-72)94-99(123)107(131)114(138)108(132)100(94)124/h29-44,49-56,141,143,146,148H,5-28,45-48H2,1-4H3/b85-61-,85-62-,86-63-,86-64+,87-65+,87-66+,88-67+,88-68-,89-69-,89-71+,90-70-,90-72+,91-73-,91-75+,92-74-,92-76+.

What are the key properties of tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate?

tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate has a molecular weight of 2214.12 g/mol, XLogP of 33.04, 36 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetraoctyl 17,38,47,62-tetrakis(2,3,4,5,6-pentafluorophenyl)-52,53,54,55,56,57,67,68,69,70,71,72-dodecazapentadecacyclo[31.9.9.912,22.12,6.17,11.113,16.118,21.123,27.128,32.134,37.139,42.143,46.148,51.158,61.163,66]doheptaconta-1(43),2,4,6(70),7(69),8,10,12,14,16,18(67),19,21,23,25,27(57),28(56),29,31,33(51),34,36,38,40,42(54),44,46,48(52),49,58,60,62,64,66(71)-tetratriacontaene-4,9,25,30-tetracarboxylate is sourced from PubChem (CID 177459220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).