bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate

C156H136N2O12 — CID 44606374

About bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate

bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate (PubChem CID 44606374) has the molecular formula C156H136N2O12 and a molecular weight of 2230.81 g/mol. Its IUPAC name is bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate.

Molecular Properties

• Compound Name: bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate
• PubChem CID: 44606374
• Molecular Formula: C156H136N2O12
• Molecular Weight: 2230.81 g/mol
• Exact Mass: 2229.01
• IUPAC Name: bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate
• SMILES: CCCCCCCCCCCCOc1cc(COC(=O)C23C(=O)OCc4cc(C#Cc5ccc(N(C)C)cc5)c(cc4C#Cc4ccc(N(C)C)cc4)COC(=O)C4(C(=O)OCc5cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c5)C56c7c8c9c%10c%11c7c7c5c5c%12c%13c%14c%15c(c8c8c9c9c%16c%17c%18c%19c%20c(c%11c%11c7c7c5c5c%12c%12c%14c%14c%21c%15c8c%16c%21c8c%17c%15c%19c%16c%20c%11c7c7c%16c%11c%15c8c%14c%12c%11c57)C%102C9%183)C%1346)cc(OCCCCCCCCCCCC)c1
• InChI: InChI=1S/C156H136N2O12/c1-9-13-17-21-25-29-33-37-41-45-61-163-87-65-79(66-88(71-87)164-62-46-42-38-34-30-26-22-18-14-10-2)73-167-147(159)155-149(161)169-75-83-69-82(56-50-78-53-59-86(60-54-78)158(7)8)84(70-81(83)55-49-77-51-57-85(58-52-77)157(5)6)76-170-150(162)156(148(160)168-74-80-67-89(165-63-47-43-39-35-31-27-23-19-15-11-3)72-90(68-80)166-64-48-44-40-36-32-28-24-20-16-12-4)152-140-124-113-102-95-94-98-91-92-97-93-96(91)107-116-105(98)112-101(94)103-104(102)115-111-114(103)125-123(112)139-127(116)129-118(107)109-100(93)110-119-108(97)117(106(113)99(92)95)128(140)130(119)142-132-121(110)120(109)131-135-136(132)146(154(142,152)156)138-134(144(152)126(115)124)122(111)133-137(138)145(135)153(155,141(129)131)151(139,155)143(125)133/h51-54,57-60,65-72H,9-48,61-64,73-76H2,1-8H3
• InChIKey: VPFGZSNRBHFMKT-UHFFFAOYSA-N
• XLogP: 38.28
• TPSA: 148.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 56
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2230.81
LogP ≤ 5	38.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate?

The IUPAC name of bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate (CID 44606374) is bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate.

What is the SMILES notation for bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate?

The canonical SMILES for bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate is CCCCCCCCCCCCOc1cc(COC(=O)C23C(=O)OCc4cc(C#Cc5ccc(N(C)C)cc5)c(cc4C#Cc4ccc(N(C)C)cc4)COC(=O)C4(C(=O)OCc5cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c5)C56c7c8c9c%10c%11c7c7c5c5c%12c%13c%14c%15c(c8c8c9c9c%16c%17c%18c%19c%20c(c%11c%11c7c7c5c5c%12c%12c%14c%14c%21c%15c8c%16c%21c8c%17c%15c%19c%16c%20c%11c7c7c%16c%11c%15c8c%14c%12c%11c57)C%102C9%183)C%1346)cc(OCCCCCCCCCCCC)c1.

What is the InChIKey of bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate?

The InChIKey is VPFGZSNRBHFMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C156H136N2O12/c1-9-13-17-21-25-29-33-37-41-45-61-163-87-65-79(66-88(71-87)164-62-46-42-38-34-30-26-22-18-14-10-2)73-167-147(159)155-149(161)169-75-83-69-82(56-50-78-53-59-86(60-54-78)158(7)8)84(70-81(83)55-49-77-51-57-85(58-52-77)157(5)6)76-170-150(162)156(148(160)168-74-80-67-89(165-63-47-43-39-35-31-27-23-19-15-11-3)72-90(68-80)166-64-48-44-40-36-32-28-24-20-16-12-4)152-140-124-113-102-95-94-98-91-92-97-93-96(91)107-116-105(98)112-101(94)103-104(102)115-111-114(103)125-123(112)139-127(116)129-118(107)109-100(93)110-119-108(97)117(106(113)99(92)95)128(140)130(119)142-132-121(110)120(109)131-135-136(132)146(154(142,152)156)138-134(144(152)126(115)124)122(111)133-137(138)145(135)153(155,141(129)131)151(139,155)143(125)133/h51-54,57-60,65-72H,9-48,61-64,73-76H2,1-8H3.

What are the key properties of bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate?

bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate has a molecular weight of 2230.81 g/mol, XLogP of 38.28, 56 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate is sourced from PubChem (CID 44606374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).