7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-[4-(trifluoromethyl)phenyl]-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

C103H124F3InN8O4 — CID 16688321

About 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 16688321) has the molecular formula C103H124F3InN8O4 and a molecular weight of 1709.99 g/mol. Its IUPAC name is 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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: 16688321
• Molecular Formula: C103H124F3InN8O4
• Molecular Weight: 1709.99 g/mol
• Exact Mass: 1708.87
• IUPAC Name: 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-[4-(trifluoromethyl)phenyl]-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](c2ccc(C(F)(F)F)cc2)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.C7H4F3.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;8-7(9,10)6-4-2-1-3-5-6;/h37-52,57-60H,21-36,53-56H2,1-20H3;2-5H;/q-2;;+2
• InChIKey: NWDSDDPHVVXLDI-UHFFFAOYSA-N
• XLogP: 26.53
• TPSA: 120.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.99
LogP ≤ 5	26.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 16688321) is 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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](c2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]-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 NWDSDDPHVVXLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H120N8O4.C7H4F3.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;8-7(9,10)6-4-2-1-3-5-6;/h37-52,57-60H,21-36,53-56H2,1-20H3;2-5H;/q-2;;+2.

What are the key properties of 7,20,33,46-tetratert-butyl-5,18,31,44-tetrakis(2-ethylhexoxy)-54-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 1709.99 g/mol, XLogP of 26.53, 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-[4-(trifluoromethyl)phenyl]-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 16688321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).