[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate

C86H29NO2 — CID 139251917

About [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate

[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate (PubChem CID 139251917) has the molecular formula C86H29NO2 and a molecular weight of 1108.18 g/mol. Its IUPAC name is [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate.

Molecular Properties

• Compound Name: [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate
• PubChem CID: 139251917
• Molecular Formula: C86H29NO2
• Molecular Weight: 1108.18 g/mol
• Exact Mass: 1107.22
• IUPAC Name: [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate
• SMILES: Cc1cc(C)cc(CNCc2ccc(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
• InChI: InChI=1S/C86H29NO2/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/h3-12,24-25,87H,13-17H2,1-2H3
• InChIKey: XZSPGADFONMJNX-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.18
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate?

The IUPAC name of [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate (CID 139251917) is [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate.

What is the SMILES notation for [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate?

The canonical SMILES for [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate is Cc1cc(C)cc(CNCc2ccc(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.

What is the InChIKey of [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate?

The InChIKey is XZSPGADFONMJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H29NO2/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/h3-12,24-25,87H,13-17H2,1-2H3.

What are the key properties of [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate?

[4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate has a molecular weight of 1108.18 g/mol, XLogP of 21.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl 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-carboxylate is sourced from PubChem (CID 139251917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).