59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone

C100H88I2N6O16 — CID 102134368

About 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone

59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone (PubChem CID 102134368) has the molecular formula C100H88I2N6O16 and a molecular weight of 1883.64 g/mol. Its IUPAC name is 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone.

Molecular Properties

• Compound Name: 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone
• PubChem CID: 102134368
• Molecular Formula: C100H88I2N6O16
• Molecular Weight: 1883.64 g/mol
• Exact Mass: 1882.43
• IUPAC Name: 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone
• SMILES: CCCCCCC1c2cc3c4cc2OC2=C(Oc5cc6c(cc51)C(CCCCCC)c1cc5c(cc1Oc1nc7c(nc1O6)C(=O)N(c1c(C)cc(I)cc1C)C7=O)OC1=C(Oc6cc(c(cc6C5CCCCCC)C3CCCCCC)Oc3nc5c(nc3O4)C(=O)N(c3c(C)cc(I)cc3C)C5=O)C(=O)c3ccccc3C1=O)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C100H88I2N6O16/c1-9-13-17-21-29-55-63-41-67-57(31-23-19-15-11-3)69-43-65-56(30-22-18-14-10-2)66-44-70-58(32-24-20-16-12-4)68-42-64(55)72-46-76(68)122-94-96(106-82-80(104-94)98(114)108(100(82)116)84-51(7)39-54(102)40-52(84)8)124-78(70)48-74(66)120-92-88(112)62-36-28-27-35-61(62)87(111)91(92)119-73(65)47-77(69)123-95-93(103-79-81(105-95)99(115)107(97(79)113)83-49(5)37-53(101)38-50(83)6)121-75(67)45-71(63)117-89-85(109)59-33-25-26-34-60(59)86(110)90(89)118-72/h25-28,33-48,55-58H,9-24,29-32H2,1-8H3
• InChIKey: WWNMNAAQKJEXIP-UHFFFAOYSA-N
• XLogP: 23.95
• TPSA: 268.44 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.64
LogP ≤ 5	23.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone?

The IUPAC name of 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone (CID 102134368) is 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone.

What is the SMILES notation for 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone?

The canonical SMILES for 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone is CCCCCCC1c2cc3c4cc2OC2=C(Oc5cc6c(cc51)C(CCCCCC)c1cc5c(cc1Oc1nc7c(nc1O6)C(=O)N(c1c(C)cc(I)cc1C)C7=O)OC1=C(Oc6cc(c(cc6C5CCCCCC)C3CCCCCC)Oc3nc5c(nc3O4)C(=O)N(c3c(C)cc(I)cc3C)C5=O)C(=O)c3ccccc3C1=O)C(=O)c1ccccc1C2=O.

What is the InChIKey of 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone?

The InChIKey is WWNMNAAQKJEXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H88I2N6O16/c1-9-13-17-21-29-55-63-41-67-57(31-23-19-15-11-3)69-43-65-56(30-22-18-14-10-2)66-44-70-58(32-24-20-16-12-4)68-42-64(55)72-46-76(68)122-94-96(106-82-80(104-94)98(114)108(100(82)116)84-51(7)39-54(102)40-52(84)8)124-78(70)48-74(66)120-92-88(112)62-36-28-27-35-61(62)87(111)91(92)119-73(65)47-77(69)123-95-93(103-79-81(105-95)99(115)107(97(79)113)83-49(5)37-53(101)38-50(83)6)121-75(67)45-71(63)117-89-85(109)59-33-25-26-34-60(59)86(110)90(89)118-72/h25-28,33-48,55-58H,9-24,29-32H2,1-8H3.

What are the key properties of 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone?

59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone has a molecular weight of 1883.64 g/mol, XLogP of 23.95, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 59,63,67,71-tetrahexyl-7,36-bis(4-iodo-2,6-dimethylphenyl)-2,12,16,27,31,41,45,56-octaoxa-4,7,10,33,36,39-hexazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17(26),19,21,23,28,30(64),32,34(38),39,42(62),43,46(55),48,50,52,57(73),58(74),60,65,68-hexacosaene-6,8,18,25,35,37,47,54-octone is sourced from PubChem (CID 102134368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).