(3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C110H62NO10+ — CID 139251916

About (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

(3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 139251916) has the molecular formula C110H62NO10+ and a molecular weight of 1557.70 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
• PubChem CID: 139251916
• Molecular Formula: C110H62NO10+
• Molecular Weight: 1557.70 g/mol
• Exact Mass: 1556.44
• IUPAC Name: (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
• SMILES: Cc1cc(C)cc(C[NH2+]Cc2ccc(COC(=O)C3=CC4CC56c7c8c9c%10c%11c%12c(c%13c%14c5c5c7c7c%15c8c8c9c9c%11c%11c%16c%12c%12c%13c%13c%14c%14c5c5c7c7c%15c%15c8c8c9c%11c9c%11c%16c%12c%12c%13c%13c%14c5c5c7c7c%15c8c9c8c%11c%12c%13c5c78)C%106CC4C=C3)cc2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C86H29NO2.C24H32O8/c1-18-9-19(2)11-22(10-18)16-87-15-20-3-5-21(6-4-20)17-89-84(88)23-7-8-24-13-85-80-72-64-54-44-36-28-26-27-30-34-32(28)40-48-42(34)52-46-38(30)39-31(27)35-33-29(26)37(36)45-51-41(33)49-43(35)53-47(39)57-56(46)66-60(52)70-62(48)68(58(64)50(40)44)76(80)78(70)82-74(66)75-67(57)61(53)71-63(49)69-59(51)65(55(45)54)73(72)81(85)77(69)79(71)83(75)86(82,85)14-25(24)12-23;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h3-12,24-25,87H,13-17H2,1-2H3;1-8H,9-20H2/p+1
• InChIKey: QGLINUZXBOPGGM-UHFFFAOYSA-O
• XLogP: 23.42
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1557.70
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The IUPAC name of (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 139251916) is (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

What is the SMILES notation for (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The canonical SMILES for (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is Cc1cc(C)cc(C[NH2+]Cc2ccc(COC(=O)C3=CC4CC56c7c8c9c%10c%11c%12c(c%13c%14c5c5c7c7c%15c8c8c9c9c%11c%11c%16c%12c%12c%13c%13c%14c%14c5c5c7c7c%15c%15c8c8c9c%11c9c%11c%16c%12c%12c%13c%13c%14c5c5c7c7c%15c8c9c8c%11c%12c%13c5c78)C%106CC4C=C3)cc2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The InChIKey is QGLINUZXBOPGGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C86H29NO2.C24H32O8/c1-18-9-19(2)11-22(10-18)16-87-15-20-3-5-21(6-4-20)17-89-84(88)23-7-8-24-13-85-80-72-64-54-44-36-28-26-27-30-34-32(28)40-48-42(34)52-46-38(30)39-31(27)35-33-29(26)37(36)45-51-41(33)49-43(35)53-47(39)57-56(46)66-60(52)70-62(48)68(58(64)50(40)44)76(80)78(70)82-74(66)75-67(57)61(53)71-63(49)69-59(51)65(55(45)54)73(72)81(85)77(69)79(71)83(75)86(82,85)14-25(24)12-23;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h3-12,24-25,87H,13-17H2,1-2H3;1-8H,9-20H2/p+1.

What are the key properties of (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

(3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 1557.70 g/mol, XLogP of 23.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl-[[4-(tritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-hentriacontaene-66-carbonyloxymethyl)phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 139251916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).