7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene

C102H120F5InN8O4 — CID 16689742

About 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene

7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene (PubChem CID 16689742) has the molecular formula C102H120F5InN8O4 and a molecular weight of 1731.94 g/mol. Its IUPAC name is 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene.

Molecular Properties

• Compound Name: 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene
• PubChem CID: 16689742
• Molecular Formula: C102H120F5InN8O4
• Molecular Weight: 1731.94 g/mol
• Exact Mass: 1730.84
• IUPAC Name: 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene
• SMILES: CCCCC(CC)COc1cc(C(C)(C)C)cc2cc3c(cc12)C1=N/C3=N\c2c3cc4c(OCC(CC)CCCC)cc(C(C)(C)C)cc4cc3c3n2[In](c2c(F)c(F)c(F)c(F)c2F)n2/c(c4cc5cc(C(C)(C)C)cc(OCC(CC)CCCC)c5cc4/c2=N\C2=N/C(=N\3)c3cc4c(OCC(CC)CCCC)cc(C(C)(C)C)cc4cc32)=N\1
• InChI: InChI=1S/C96H120N8O4.C6F5.In/c1-21-29-33-57(25-5)53-105-81-45-65(93(9,10)11)37-61-41-73-77(49-69(61)81)89-97-85(73)102-90-79-51-71-63(39-67(95(15,16)17)47-83(71)107-55-59(27-7)35-31-23-3)43-75(79)87(99-90)104-92-80-52-72-64(40-68(96(18,19)20)48-84(72)108-56-60(28-8)36-32-24-4)44-76(80)88(100-92)103-91-78-50-70-62(42-74(78)86(98-91)101-89)38-66(94(12,13)14)46-82(70)106-54-58(26-6)34-30-22-2;7-2-1-3(8)5(10)6(11)4(2)9;/h37-52,57-60H,21-36,53-56H2,1-20H3;;/q-2;;+2
• InChIKey: YQAOBSUSTYJSNG-UHFFFAOYSA-N
• XLogP: 26.21
• TPSA: 120.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.94
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene?

The IUPAC name of 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene (CID 16689742) is 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene.

What is the SMILES notation for 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene?

The canonical SMILES for 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene is CCCCC(CC)COc1cc(C(C)(C)C)cc2cc3c(cc12)C1=N/C3=N\c2c3cc4c(OCC(CC)CCCC)cc(C(C)(C)C)cc4cc3c3n2[In](c2c(F)c(F)c(F)c(F)c2F)n2/c(c4cc5cc(C(C)(C)C)cc(OCC(CC)CCCC)c5cc4/c2=N\C2=N/C(=N\3)c3cc4c(OCC(CC)CCCC)cc(C(C)(C)C)cc4cc32)=N\1.

What is the InChIKey of 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene?

The InChIKey is YQAOBSUSTYJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H120N8O4.C6F5.In/c1-21-29-33-57(25-5)53-105-81-45-65(93(9,10)11)37-61-41-73-77(49-69(61)81)89-97-85(73)102-90-79-51-71-63(39-67(95(15,16)17)47-83(71)107-55-59(27-7)35-31-23-3)43-75(79)87(99-90)104-92-80-52-72-64(40-68(96(18,19)20)48-84(72)108-56-60(28-8)36-32-24-4)44-76(80)88(100-92)103-91-78-50-70-62(42-74(78)86(98-91)101-89)38-66(94(12,13)14)46-82(70)106-54-58(26-6)34-30-22-2;7-2-1-3(8)5(10)6(11)4(2)9;/h37-52,57-60H,21-36,53-56H2,1-20H3;;/q-2;;+2.

What are the key properties of 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene?

7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene has a molecular weight of 1731.94 g/mol, XLogP of 26.21, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-(2,3,4,5,6-pentafluorophenyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene is sourced from PubChem (CID 16689742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).