15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone

C90H94N2O6 — CID 167359448

About 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone

15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone (PubChem CID 167359448) has the molecular formula C90H94N2O6 and a molecular weight of 1299.75 g/mol. Its IUPAC name is 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone.

Molecular Properties

• Compound Name: 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone
• PubChem CID: 167359448
• Molecular Formula: C90H94N2O6
• Molecular Weight: 1299.75 g/mol
• Exact Mass: 1298.71
• IUPAC Name: 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone
• SMILES: CCCCCCCCOc1cc2c3c(cc(OCCCCCCCC)c4c5ccc6c7ccc8c9ccc%10c%11c(C)cc%12c%13c(cc(C)c(c%14ccc(c%15ccc(c%16ccc(c1c34)c5c%166)c7c%158)c9c%14%10)c%13%11)C(=O)N(C(CCCCCCC)CCCCCCC)C%12=O)C(=O)N(C(C)C)C2=O
• InChI: InChI=1S/C90H94N2O6/c1-9-13-17-21-25-29-45-97-71-49-69-82-70(88(94)91(51(5)6)87(69)93)50-72(98-46-30-26-22-18-14-10-2)84-66-44-40-62-58-36-34-56-60-38-42-64-74-53(8)48-68-81-67(89(95)92(90(68)96)54(31-27-23-19-15-11-3)32-28-24-20-16-12-4)47-52(7)73(85(74)81)63-41-37-59(77(60)79(63)64)55-33-35-57(76(58)75(55)56)61-39-43-65(80(66)78(61)62)83(71)86(82)84/h33-44,47-51,54H,9-32,45-46H2,1-8H3
• InChIKey: FJPYTDHZQBQNQO-UHFFFAOYSA-N
• XLogP: 25.21
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1299.75
LogP ≤ 5	25.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone?

The IUPAC name of 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone (CID 167359448) is 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone.

What is the SMILES notation for 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone?

The canonical SMILES for 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone is CCCCCCCCOc1cc2c3c(cc(OCCCCCCCC)c4c5ccc6c7ccc8c9ccc%10c%11c(C)cc%12c%13c(cc(C)c(c%14ccc(c%15ccc(c%16ccc(c1c34)c5c%166)c7c%158)c9c%14%10)c%13%11)C(=O)N(C(CCCCCCC)CCCCCCC)C%12=O)C(=O)N(C(C)C)C2=O.

What is the InChIKey of 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone?

The InChIKey is FJPYTDHZQBQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H94N2O6/c1-9-13-17-21-25-29-45-97-71-49-69-82-70(88(94)91(51(5)6)87(69)93)50-72(98-46-30-26-22-18-14-10-2)84-66-44-40-62-58-36-34-56-60-38-42-64-74-53(8)48-68-81-67(89(95)92(90(68)96)54(31-27-23-19-15-11-3)32-28-24-20-16-12-4)47-52(7)73(85(74)81)63-41-37-59(77(60)79(63)64)55-33-35-57(76(58)75(55)56)61-39-43-65(80(66)78(61)62)83(71)86(82)84/h33-44,47-51,54H,9-32,45-46H2,1-8H3.

What are the key properties of 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone?

15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone has a molecular weight of 1299.75 g/mol, XLogP of 25.21, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,54-dimethyl-38,50-dioctoxy-11-pentadecan-8-yl-34-propan-2-yl-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(46),2(56),3(20),4(17),5(55),6(54),7(16),8(13),9(53),14,18,21(47),22,24(48),25,27,29(50),30,32(49),36,38,40,42,44,51-pentacosaene-10,12,33,35-tetrone is sourced from PubChem (CID 167359448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).